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BDBM50368155 CHEMBL1203094

SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C)C)C(=O)NCc1cnc(C)nc1N

InChI Key: InChIKey=BNRQBPANZZOZHA-OMUMOAHXSA-N

Data: 3 IC50

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 3 hits for monomerid = 50368155   
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
Pepsin A


(Porcine)
BDBM50368155
PNG
(CHEMBL1203094)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C42H67N9O6/c1-7-27(2)38(42(57)46-26-32-25-44-29(4)47-39(32)43)50-37(54)23-35(52)33(21-30-15-10-8-11-16-30)49-40(55)28(3)24-45-41(56)34(22-31-17-12-9-13-18-31)48-36(53)19-14-20-51(5)6/h9,12-13,17-18,25,27-28,30,33-35,38,52H,7-8,10-11,14-16,19-24,26H2,1-6H3,(H,45,56)(H,46,57)(H,48,53)(H,49,55)(H,50,54)(H2,43,44,47)/t27-,28+,33-,34-,35-,38-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Pepsin.


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50368155
PNG
(CHEMBL1203094)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C42H67N9O6/c1-7-27(2)38(42(57)46-26-32-25-44-29(4)47-39(32)43)50-37(54)23-35(52)33(21-30-15-10-8-11-16-30)49-40(55)28(3)24-45-41(56)34(22-31-17-12-9-13-18-31)48-36(53)19-14-20-51(5)6/h9,12-13,17-18,25,27-28,30,33-35,38,52H,7-8,10-11,14-16,19-24,26H2,1-6H3,(H,45,56)(H,46,57)(H,48,53)(H,49,55)(H,50,54)(H2,43,44,47)/t27-,28+,33-,34-,35-,38-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 4.70n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50368155
PNG
(CHEMBL1203094)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C42H67N9O6/c1-7-27(2)38(42(57)46-26-32-25-44-29(4)47-39(32)43)50-37(54)23-35(52)33(21-30-15-10-8-11-16-30)49-40(55)28(3)24-45-41(56)34(22-31-17-12-9-13-18-31)48-36(53)19-14-20-51(5)6/h9,12-13,17-18,25,27-28,30,33-35,38,52H,7-8,10-11,14-16,19-24,26H2,1-6H3,(H,45,56)(H,46,57)(H,48,53)(H,49,55)(H,50,54)(H2,43,44,47)/t27-,28+,33-,34-,35-,38-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine Cathepsin D


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair