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PDB code 3G6Z

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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
Renin

  (340/340 = 100%)
(Homo sapiens (human))
BDBM50330355
PNG
((1R,5S)-N-cyclopropyl-7-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(C)c2C)C2CC2)c(Cl)c1 |r,t:17|
Show InChI InChI=1/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/s2
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PubMed
n/an/a 0.160n/an/an/an/an/an/a



Gyeongsang National University (GNU)

Curated by ChEMBL


Assay Description
Inhibition of human renin


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

  (340/340 = 100%)
(Homo sapiens (human))
BDBM50330355
PNG
((1R,5S)-N-cyclopropyl-7-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(C)c2C)C2CC2)c(Cl)c1 |r,t:17|
Show InChI InChI=1/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/s2
PDB
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Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


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

  (340/340 = 100%)
(Homo sapiens (human))
BDBM50330355
PNG
((1R,5S)-N-cyclopropyl-7-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(C)c2C)C2CC2)c(Cl)c1 |r,t:17|
Show InChI InChI=1/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/s2
PDB
MMDB

Reactome pathway
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KEGG

UniProtKB/SwissProt

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antibodypedia
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PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


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