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PDB code 3N6K

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 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
Farnesyl diphosphate synthase

  (348/348 = 100%)
(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
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n/an/a 200n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


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

  (348/348 = 100%)
(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
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n/an/a 200n/an/an/an/a7.423



Novartis Institutes for Biomedical Research



Assay Description
A biophysical assay using NMR spectroscopy to identify fragments with higher binding affinity to human recombinant FPPS.


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

  (348/348 = 100%)
(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


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

  (348/348 = 100%)
(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
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n/an/a 920n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


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

  (348/348 = 100%)
(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
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PubMed
n/an/a 920n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


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

  (348/348 = 100%)
(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
PDB
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UniProtKB/SwissProt

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PubMed
n/an/a 920n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human FPPS


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

  (348/348 = 100%)
(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
PDB
MMDB

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UniProtKB/SwissProt

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Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


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

Search BindingMOAD for More Affinity Data:

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