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BDBM50160960 (S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propionylamino)-2-oxo-2H-pyridin-1-yl]-butyrylamino}-5-benzylsulfanyl-4-oxo-pentanoic acid::CHEMBL178116

SMILES: CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c1=O

InChI Key: InChIKey=XWTJWAAMOCNKHH-ACRUOGEOSA-N

Data: 4 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 4 hits for monomerid = 50160960   
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-1


(Homo sapiens (human))
BDBM50160960
PNG
((S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propi...)
Show SMILES CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c1=O
Show InChI InChI=1S/C27H32N4O9S/c1-3-21(26(39)30-19(12-23(34)35)22(33)15-41-14-17-8-5-4-6-9-17)31-11-7-10-18(27(31)40)29-25(38)20(13-24(36)37)28-16(2)32/h4-11,19-21H,3,12-15H2,1-2H3,(H,28,32)(H,29,38)(H,30,39)(H,34,35)(H,36,37)/t19-,20-,21-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0600n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells


Bioorg Med Chem Lett 15: 1173-80 (2005)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160960
PNG
((S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propi...)
Show SMILES CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c1=O
Show InChI InChI=1S/C27H32N4O9S/c1-3-21(26(39)30-19(12-23(34)35)22(33)15-41-14-17-8-5-4-6-9-17)31-11-7-10-18(27(31)40)29-25(38)20(13-24(36)37)28-16(2)32/h4-11,19-21H,3,12-15H2,1-2H3,(H,28,32)(H,29,38)(H,30,39)(H,34,35)(H,36,37)/t19-,20-,21-/m0/s1
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0100n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Bioorg Med Chem Lett 15: 1173-80 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50160960
PNG
((S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propi...)
Show SMILES CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c1=O
Show InChI InChI=1S/C27H32N4O9S/c1-3-21(26(39)30-19(12-23(34)35)22(33)15-41-14-17-8-5-4-6-9-17)31-11-7-10-18(27(31)40)29-25(38)20(13-24(36)37)28-16(2)32/h4-11,19-21H,3,12-15H2,1-2H3,(H,28,32)(H,29,38)(H,30,39)(H,34,35)(H,36,37)/t19-,20-,21-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.000300n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells


Bioorg Med Chem Lett 15: 1173-80 (2005)

More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50160960
PNG
((S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propi...)
Show SMILES CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c1=O
Show InChI InChI=1S/C27H32N4O9S/c1-3-21(26(39)30-19(12-23(34)35)22(33)15-41-14-17-8-5-4-6-9-17)31-11-7-10-18(27(31)40)29-25(38)20(13-24(36)37)28-16(2)32/h4-11,19-21H,3,12-15H2,1-2H3,(H,28,32)(H,29,38)(H,30,39)(H,34,35)(H,36,37)/t19-,20-,21-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.220n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells


Bioorg Med Chem Lett 15: 1173-80 (2005)

More data for this
Ligand-Target Pair