BDBM50355094 CHEMBL1835317

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](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O

InChI Key: InChIKey=NUKXBEZPHGEALY-OEIUQNLFSA-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 = 50355094   

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))	BDBM50355094 (CHEMBL1835317) 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](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r| Show InChI InChI=1S/C30H49N5O10/c1-14(2)22(31-16(5)36)26(41)32-18(11-20(37)38)25(40)34-23(15(3)4)28(43)35-10-9-17(13-30(6,7)8)24(35)27(42)33-19-12-21(39)45-29(19)44/h14-15,17-19,22-24,29,44H,9-13H2,1-8H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t17-,18+,19+,22+,23+,24+,29?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.36E+3	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))	BDBM50355094 (CHEMBL1835317) 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](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r| Show InChI InChI=1S/C30H49N5O10/c1-14(2)22(31-16(5)36)26(41)32-18(11-20(37)38)25(40)34-23(15(3)4)28(43)35-10-9-17(13-30(6,7)8)24(35)27(42)33-19-12-21(39)45-29(19)44/h14-15,17-19,22-24,29,44H,9-13H2,1-8H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t17-,18+,19+,22+,23+,24+,29?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	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))	BDBM50355094 (CHEMBL1835317) 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](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r| Show InChI InChI=1S/C30H49N5O10/c1-14(2)22(31-16(5)36)26(41)32-18(11-20(37)38)25(40)34-23(15(3)4)28(43)35-10-9-17(13-30(6,7)8)24(35)27(42)33-19-12-21(39)45-29(19)44/h14-15,17-19,22-24,29,44H,9-13H2,1-8H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t17-,18+,19+,22+,23+,24+,29?/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	2.93E+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))	BDBM50355094 (CHEMBL1835317) 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](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r| Show InChI InChI=1S/C30H49N5O10/c1-14(2)22(31-16(5)36)26(41)32-18(11-20(37)38)25(40)34-23(15(3)4)28(43)35-10-9-17(13-30(6,7)8)24(35)27(42)33-19-12-21(39)45-29(19)44/h14-15,17-19,22-24,29,44H,9-13H2,1-8H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t17-,18+,19+,22+,23+,24+,29?/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	7.84E+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