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BDBM50199762 CHEMBL411178::N-((S,Z)-1-(2-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-ylamino)-2-oxoethyl)-6-((3-methoxybenz-amido)-methyl)-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-yl)-2-naphthamide

SMILES: COc1cccc(c1)C(=O)NCC1=CC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2O)C1

InChI Key: InChIKey=VURUGTWAAZWTEC-URFMBUMFSA-N

Data: 3 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 3 hits for monomerid = 50199762   
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
Caspase-8


(Homo sapiens (Human))
BDBM50199762
PNG
(CHEMBL411178 | N-((S,Z)-1-(2-((3S)-2-hydroxy-5-oxo...)
Show SMILES COc1cccc(c1)C(=O)NCC1=CC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2O)C1
Show InChI InChI=1S/C32H32N4O8/c1-43-24-8-4-7-22(14-24)29(39)33-16-19-9-12-25(35-30(40)23-11-10-20-5-2-3-6-21(20)13-23)31(41)36(17-19)18-27(37)34-26-15-28(38)44-32(26)42/h2-11,13-14,25-26,32,42H,12,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t25-,26-,32?/m0/s1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 448n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 8


Bioorg Med Chem 15: 1311-22 (2007)


Article DOI: 10.1016/j.bmc.2006.11.011
BindingDB Entry DOI: 10.7270/Q2GF0T5M
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50199762
PNG
(CHEMBL411178 | N-((S,Z)-1-(2-((3S)-2-hydroxy-5-oxo...)
Show SMILES COc1cccc(c1)C(=O)NCC1=CC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2O)C1
Show InChI InChI=1S/C32H32N4O8/c1-43-24-8-4-7-22(14-24)29(39)33-16-19-9-12-25(35-30(40)23-11-10-20-5-2-3-6-21(20)13-23)31(41)36(17-19)18-27(37)34-26-15-28(38)44-32(26)42/h2-11,13-14,25-26,32,42H,12,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t25-,26-,32?/m0/s1
PDB
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NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
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Article
PubMed
n/an/a 1.08E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 3


Bioorg Med Chem 15: 1311-22 (2007)


Article DOI: 10.1016/j.bmc.2006.11.011
BindingDB Entry DOI: 10.7270/Q2GF0T5M
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50199762
PNG
(CHEMBL411178 | N-((S,Z)-1-(2-((3S)-2-hydroxy-5-oxo...)
Show SMILES COc1cccc(c1)C(=O)NCC1=CC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2O)C1
Show InChI InChI=1S/C32H32N4O8/c1-43-24-8-4-7-22(14-24)29(39)33-16-19-9-12-25(35-30(40)23-11-10-20-5-2-3-6-21(20)13-23)31(41)36(17-19)18-27(37)34-26-15-28(38)44-32(26)42/h2-11,13-14,25-26,32,42H,12,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t25-,26-,32?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ICE


Bioorg Med Chem 15: 1311-22 (2007)


Article DOI: 10.1016/j.bmc.2006.11.011
BindingDB Entry DOI: 10.7270/Q2GF0T5M
More data for this
Ligand-Target Pair