BDBM50355096 CHEMBL1835319

SMILES: CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@H]1CC(=O)OC1O)c1ccc(C)cc1

InChI Key: InChIKey=HNEHYSOLMVADTO-JUVLKVNISA-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 = 50355096   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Caspase-2 (Homo sapiens (Human))	BDBM50355096 (CHEMBL1835319) Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@H]1CC(=O)OC1O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C32H45N5O10/c1-15(2)25(33-18(6)38)29(43)34-21(13-23(39)40)28(42)36-26(16(3)4)31(45)37-12-11-20(19-9-7-17(5)8-10-19)27(37)30(44)35-22-14-24(41)47-32(22)46/h7-10,15-16,20-22,25-27,32,46H,11-14H2,1-6H3,(H,33,38)(H,34,43)(H,35,44)(H,36,42)(H,39,40)/t20-,21+,22+,25+,26+,27+,32?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management, Inc. Curated by ChEMBL					Assay Description Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...				Bioorg Med Chem 19: 5833-51 (2011) Article DOI: 10.1016/j.bmc.2011.08.020 BindingDB Entry DOI: 10.7270/Q20V8D6X
					More data for this Ligand-Target Pair
Caspase-2 (Homo sapiens (Human))	BDBM50355096 (CHEMBL1835319) Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@H]1CC(=O)OC1O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C32H45N5O10/c1-15(2)25(33-18(6)38)29(43)34-21(13-23(39)40)28(42)36-26(16(3)4)31(45)37-12-11-20(19-9-7-17(5)8-10-19)27(37)30(44)35-22-14-24(41)47-32(22)46/h7-10,15-16,20-22,25-27,32,46H,11-14H2,1-6H3,(H,33,38)(H,34,43)(H,35,44)(H,36,42)(H,39,40)/t20-,21+,22+,25+,26+,27+,32?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management, Inc. Curated by ChEMBL					Assay Description Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis				Bioorg Med Chem 19: 5833-51 (2011) Article DOI: 10.1016/j.bmc.2011.08.020 BindingDB Entry DOI: 10.7270/Q20V8D6X
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50355096 (CHEMBL1835319) Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@H]1CC(=O)OC1O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C32H45N5O10/c1-15(2)25(33-18(6)38)29(43)34-21(13-23(39)40)28(42)36-26(16(3)4)31(45)37-12-11-20(19-9-7-17(5)8-10-19)27(37)30(44)35-22-14-24(41)47-32(22)46/h7-10,15-16,20-22,25-27,32,46H,11-14H2,1-6H3,(H,33,38)(H,34,43)(H,35,44)(H,36,42)(H,39,40)/t20-,21+,22+,25+,26+,27+,32?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.77E+3	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management, Inc. Curated by ChEMBL					Assay Description Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis				Bioorg Med Chem 19: 5833-51 (2011) Article DOI: 10.1016/j.bmc.2011.08.020 BindingDB Entry DOI: 10.7270/Q20V8D6X
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50355096 (CHEMBL1835319) Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@H]1CC(=O)OC1O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C32H45N5O10/c1-15(2)25(33-18(6)38)29(43)34-21(13-23(39)40)28(42)36-26(16(3)4)31(45)37-12-11-20(19-9-7-17(5)8-10-19)27(37)30(44)35-22-14-24(41)47-32(22)46/h7-10,15-16,20-22,25-27,32,46H,11-14H2,1-6H3,(H,33,38)(H,34,43)(H,35,44)(H,36,42)(H,39,40)/t20-,21+,22+,25+,26+,27+,32?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management, Inc. Curated by ChEMBL					Assay Description Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hr...				Bioorg Med Chem 19: 5833-51 (2011) Article DOI: 10.1016/j.bmc.2011.08.020 BindingDB Entry DOI: 10.7270/Q20V8D6X
					More data for this Ligand-Target Pair