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PDB code 1H9U

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 18 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
RXR alpha/PPAR gamma

  (199/224 = 89%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha by [3H]-9-cis-RA displacement.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid receptor

  (224/224 = 100%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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7.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from Retinoic X receptor beta


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RXR alpha/PPAR gamma

  (199/224 = 89%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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13n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor alpha

  (198/224 = 88%)
(RAT)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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18n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RXR alpha/PPAR gamma

  (199/224 = 89%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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18n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor beta

  (220/224 = 98%)
(Rattus norvegicus)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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20n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid receptor

  (224/224 = 100%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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75n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from RXR beta receptor in CV-1 cells


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor beta

  (220/224 = 98%)
(Mus musculus)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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3.52E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity again retinoic acid receptor beta by [3H]-ATRA displacement.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor alpha

  (198/224 = 88%)
(RAT)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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n/an/a 0n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Invitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was determined


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RXR alpha/PPAR gamma

  (199/224 = 89%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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n/an/a 8n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Antagonist activity for Retinoic X receptor alpha in CV1 cells


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RXR alpha/PPAR gamma

  (199/224 = 89%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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n/an/an/an/a 40n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RXR alpha/PPAR gamma

  (199/224 = 89%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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n/an/an/an/a 11n/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Retinoic acid receptor RXR-alpha agonist activity in vitro


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RXR alpha/PPAR gamma

  (199/224 = 89%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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n/an/an/an/a 17n/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
In vitro agonistic activity against RXR alpha in CV-1 cells


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RXR alpha/PPAR gamma

  (199/224 = 89%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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n/an/an/an/a 4n/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor beta

  (220/224 = 98%)
(Mus musculus)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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n/an/an/a 3n/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NR2B Channel Blocker

  (198/224 = 88%)
(RAT)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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n/an/an/an/a 11n/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro transcriptional activation in CV-1 cells expressing RXR-alpha


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RXR alpha/PPAR gamma

  (199/224 = 89%)
(Homo sapiens)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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n/an/an/a 3n/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor beta

  (220/224 = 98%)
(Mus musculus)
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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n/an/an/an/a 3n/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.


Citation and Details
More data for this
Ligand-Target Pair
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3D Structure (crystal)

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* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output