BDBM50030270 CHEMBL3339219::US9783573, Example 23

SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)o1)C(C)(C)C

InChI Key: InChIKey=VYZMHQWZWYAOIA-QLYDQGARSA-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 = 50030270   

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
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human))	BDBM50030270 (CHEMBL3339219 | US9783573, Example 23) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)o1)C(C)(C)C |r| Show InChI InChI=1S/C60H79N11O9/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-31-39-27-38(26-25-37(39)28-45(70)53(75)65-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-63-30-47(80-58)55(77)64-40-29-46(54(76)66-44-24-16-20-36-18-12-14-22-42(36)44)71(32-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,30,33-34,40,43-46,48-49,61-62H,15-16,19-20,23-24,28-29,31-32H2,1-10H3,(H,64,77)(H,65,75)(H,66,76)(H,67,72)(H,68,73)(H,63,69,74)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay				Bioorg Med Chem Lett 24: 5022-9 (2014) Article DOI: 10.1016/j.bmcl.2014.09.022 BindingDB Entry DOI: 10.7270/Q22J6DG8
					More data for this Ligand-Target Pair
XIAP-BIR2-3 (Homo sapiens (Human))	BDBM50030270 (CHEMBL3339219 | US9783573, Example 23) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)o1)C(C)(C)C |r| Show InChI InChI=1S/C60H79N11O9/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-31-39-27-38(26-25-37(39)28-45(70)53(75)65-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-63-30-47(80-58)55(77)64-40-29-46(54(76)66-44-24-16-20-36-18-12-14-22-42(36)44)71(32-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,30,33-34,40,43-46,48-49,61-62H,15-16,19-20,23-24,28-29,31-32H2,1-10H3,(H,64,77)(H,65,75)(H,66,76)(H,67,72)(H,68,73)(H,63,69,74)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C...				US Patent US9783573 (2017) BindingDB Entry DOI: 10.7270/Q24B33FH
					More data for this Ligand-Target Pair
XIAP-BIR3 (Homo sapiens (Human))	BDBM50030270 (CHEMBL3339219 | US9783573, Example 23) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)o1)C(C)(C)C |r| Show InChI InChI=1S/C60H79N11O9/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-31-39-27-38(26-25-37(39)28-45(70)53(75)65-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-63-30-47(80-58)55(77)64-40-29-46(54(76)66-44-24-16-20-36-18-12-14-22-42(36)44)71(32-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,30,33-34,40,43-46,48-49,61-62H,15-16,19-20,23-24,28-29,31-32H2,1-10H3,(H,64,77)(H,65,75)(H,66,76)(H,67,72)(H,68,73)(H,63,69,74)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA...				US Patent US9783573 (2017) BindingDB Entry DOI: 10.7270/Q24B33FH
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50030270 (CHEMBL3339219 | US9783573, Example 23) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)o1)C(C)(C)C |r| Show InChI InChI=1S/C60H79N11O9/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-31-39-27-38(26-25-37(39)28-45(70)53(75)65-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-63-30-47(80-58)55(77)64-40-29-46(54(76)66-44-24-16-20-36-18-12-14-22-42(36)44)71(32-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,30,33-34,40,43-46,48-49,61-62H,15-16,19-20,23-24,28-29,31-32H2,1-10H3,(H,64,77)(H,65,75)(H,66,76)(H,67,72)(H,68,73)(H,63,69,74)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarizat...				Bioorg Med Chem Lett 24: 5022-9 (2014) Article DOI: 10.1016/j.bmcl.2014.09.022 BindingDB Entry DOI: 10.7270/Q22J6DG8
					More data for this Ligand-Target Pair