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PDB code 3G72

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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))
BDBM50259466
PNG
((1S,5R)-7-{4-[3-(2-Chloro-3,6-difluoro-phenoxy)-pr...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@@H]3CNC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,wU:23.26,wD:19.27,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(16.79,3.02,;17.57,1.69,;19.12,1.71,;19.89,.38,;19.13,-.95,;19.9,-2.29,;17.58,-.95,;16.82,-2.29,;15.28,-2.3,;14.51,-3.63,;12.97,-3.64,;12.21,-4.98,;12.98,-6.31,;12.22,-7.64,;10.68,-7.64,;9.9,-6.32,;10.66,-4.99,;9.91,-8.98,;8.72,-8.4,;9.44,-9.91,;11.25,-10.24,;12.36,-9.62,;11.82,-11.09,;10.1,-10.75,;10.59,-9.44,;8.91,-11.38,;7.18,-8.35,;6.46,-6.99,;6.37,-9.65,;4.83,-9.6,;4.01,-10.9,;4.74,-12.25,;3.93,-13.56,;2.38,-13.5,;1.66,-12.14,;.12,-12.09,;2.48,-10.84,;1.76,-9.48,;7.09,-11.01,;7.04,-12.55,;8.4,-11.83,;16.81,.36,;15.27,.36,)|
Show InChI InChI=1/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/s2
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n/an/a 0.800n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)

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

  (340/340 = 100%)
(Homo sapiens (human))
BDBM50259466
PNG
((1S,5R)-7-{4-[3-(2-Chloro-3,6-difluoro-phenoxy)-pr...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@@H]3CNC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,wU:23.26,wD:19.27,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(16.79,3.02,;17.57,1.69,;19.12,1.71,;19.89,.38,;19.13,-.95,;19.9,-2.29,;17.58,-.95,;16.82,-2.29,;15.28,-2.3,;14.51,-3.63,;12.97,-3.64,;12.21,-4.98,;12.98,-6.31,;12.22,-7.64,;10.68,-7.64,;9.9,-6.32,;10.66,-4.99,;9.91,-8.98,;8.72,-8.4,;9.44,-9.91,;11.25,-10.24,;12.36,-9.62,;11.82,-11.09,;10.1,-10.75,;10.59,-9.44,;8.91,-11.38,;7.18,-8.35,;6.46,-6.99,;6.37,-9.65,;4.83,-9.6,;4.01,-10.9,;4.74,-12.25,;3.93,-13.56,;2.38,-13.5,;1.66,-12.14,;.12,-12.09,;2.48,-10.84,;1.76,-9.48,;7.09,-11.01,;7.04,-12.55,;8.4,-11.83,;16.81,.36,;15.27,.36,)|
Show InChI InChI=1/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/s2
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 88n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)

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