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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 606.8
BDBM50006124

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
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


(Homo sapiens (Human))
BDBM50006124
PNG
(2-Ethyl-3-(morpholine-4-carbonyl)-cyclopropanecarb...)
Show SMILES CC[C@@H]1[C@H]([C@@H]1C(=O)N1CCOCC1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O6S/c1-4-22-26(27(22)31(40)35-10-12-41-13-11-35)30(39)34-24(16-21-17-42-18-32-21)29(38)33-23(15-20-8-6-5-7-9-20)28(37)25(36)14-19(2)3/h17-20,22-28,36-37H,4-16H2,1-3H3,(H,33,38)(H,34,39)/t22-,23+,24+,25+,26-,27-,28-/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
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Similars

PubMed
n/an/a 10n/an/an/an/a6.0n/a



University of Texas

Curated by ChEMBL


Assay Description
In vitro potency against human plasma renin at pH 7.4


J Med Chem 35: 1710-21 (1992)


BindingDB Entry DOI: 10.7270/Q2GT5M4C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006124
PNG
(2-Ethyl-3-(morpholine-4-carbonyl)-cyclopropanecarb...)
Show SMILES CC[C@@H]1[C@H]([C@@H]1C(=O)N1CCOCC1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O6S/c1-4-22-26(27(22)31(40)35-10-12-41-13-11-35)30(39)34-24(16-21-17-42-18-32-21)29(38)33-23(15-20-8-6-5-7-9-20)28(37)25(36)14-19(2)3/h17-20,22-28,36-37H,4-16H2,1-3H3,(H,33,38)(H,34,39)/t22-,23+,24+,25+,26-,27-,28-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 230n/an/an/an/a6.0n/a



University of Texas

Curated by ChEMBL


Assay Description
In vitro potency against human plasma renin at pH 7.4


J Med Chem 35: 1710-21 (1992)


BindingDB Entry DOI: 10.7270/Q2GT5M4C
More data for this
Ligand-Target Pair