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BDBM50259464 (1R,5S)-7-{4-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]-phenyl}-3,9-diaza-bicyclo[3.3.1]non-6-ene-6-carboxylic acid cyclopropyl-(2,3-dimethyl-benzyl)-amide::CHEMBL449638

SMILES: CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(C)c1C)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1

InChI Key: InChIKey=BSAHCNUPPUAXIC-XQJOSWFISA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50259464   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Renin


(Homo sapiens (Human))
BDBM50259464
PNG
((1R,5S)-7-{4-[2-(2,6-Dichloro-4-methyl-phenoxy)-et...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(C)c1C)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1 |r,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4|
Show InChI InChI=1S/C37H41Cl2N3O4/c1-22-16-32(38)36(33(39)17-22)46-15-14-45-30-12-8-26(9-13-30)31-18-28-20-41(25(4)43)21-34(40-28)35(31)37(44)42(29-10-11-29)19-27-7-5-6-23(2)24(27)3/h5-9,12-13,16-17,28-29,34,40H,10-11,14-15,18-21H2,1-4H3/t28-,34-/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 19n/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)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259464
PNG
((1R,5S)-7-{4-[2-(2,6-Dichloro-4-methyl-phenoxy)-et...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(C)c1C)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1 |r,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4|
Show InChI InChI=1S/C37H41Cl2N3O4/c1-22-16-32(38)36(33(39)17-22)46-15-14-45-30-12-8-26(9-13-30)31-18-28-20-41(25(4)43)21-34(40-28)35(31)37(44)42(29-10-11-29)19-27-7-5-6-23(2)24(27)3/h5-9,12-13,16-17,28-29,34,40H,10-11,14-15,18-21H2,1-4H3/t28-,34-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/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)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)