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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50091570'   
Target
(Institution)
LigandTarget
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
Caspase-1


(Homo sapiens (human))
BDBM50091570
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C30H33N3O10/c1-17(2)27(33-30(40)42-15-19-7-5-4-6-8-19)29(39)31-18(3)28(38)32-22(14-25(35)36)23(34)16-41-21-11-9-20-10-12-26(37)43-24(20)13-21/h4-13,17-18,22,27H,14-16H2,1-3H3,(H,31,39)(H,32,38)(H,33,40)(H,35,36)/t18-,22?,27-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/a 17n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Dissociation constant for inhibition of caspase-1


J Med Chem 43: 3351-71 (2000)

More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091570
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C30H33N3O10/c1-17(2)27(33-30(40)42-15-19-7-5-4-6-8-19)29(39)31-18(3)28(38)32-22(14-25(35)36)23(34)16-41-21-11-9-20-10-12-26(37)43-24(20)13-21/h4-13,17-18,22,27H,14-16H2,1-3H3,(H,31,39)(H,32,38)(H,33,40)(H,35,36)/t18-,22?,27-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/an/an/an/an/a 1.60E+5n/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-1.


J Med Chem 43: 3351-71 (2000)

More data for this
Ligand-Target Pair