BindingDB logo
myBDB logout

null

SMILES: CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCNC(SC)=NC#N

InChI Key: InChIKey=GCGKJXUSYBJYCD-LQWITFIISA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50037001   
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))		BDBM50037001
PNG
(1N-[2-cyanoimino(methylsulfanyl)methylaminoethyl]-...)
Show SMILES CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCNC(SC)=NC#N |w:53.56|
Show InChI InChI=1S/C42H68N6O7S/c1-6-7-18-37(55-38(26-32-16-12-9-13-17-32)41(52)48-23-19-33(20-24-48)54-29-53-4)40(51)47-35(25-31-14-10-8-11-15-31)36(49)27-34(30(2)3)39(50)44-21-22-45-42(56-5)46-28-43/h9,12-13,16-17,30-31,33-38,49H,6-8,10-11,14-15,18-27,29H2,1-5H3,(H,44,50)(H,45,46)(H,47,51)/t34-,35-,36-,37-,38-/m0/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 9.20n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4

J Med Chem 37: 2991-3007 (1994)


BindingDB Entry DOI: 10.7270/Q26H4GFS
More data for this
Ligand-Target Pair