BDBM50071821 CHEMBL3410872::US9783573, Example 6

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)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C

InChI Key: InChIKey=NZLKULFMTUXYTR-JSNDJGPMSA-N

Data: 3 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 3 hits for monomerid = 50071821   

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
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50071821 (CHEMBL3410872 | US9783573, Example 6) 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)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C57H78N10O8/c1-32(58-9)48(68)64-46(56(3,4)5)54(74)66-30-37-27-38(26-25-36(37)28-44(66)50(70)62-42-23-15-19-34-17-11-13-21-40(34)42)60-52(72)53(73)61-39-29-45(51(71)63-43-24-16-20-35-18-12-14-22-41(35)43)67(31-39)55(75)47(57(6,7)8)65-49(69)33(2)59-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,58-59H,15-16,19-20,23-24,28-31H2,1-10H3,(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,64,68)(H,65,69)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay				J Med Chem 58: 1556-62 (2015) Article DOI: 10.1021/jm501482t BindingDB Entry DOI: 10.7270/Q2N29ZM8
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50071821 (CHEMBL3410872 | US9783573, Example 6) 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)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C57H78N10O8/c1-32(58-9)48(68)64-46(56(3,4)5)54(74)66-30-37-27-38(26-25-36(37)28-44(66)50(70)62-42-23-15-19-34-17-11-13-21-40(34)42)60-52(72)53(73)61-39-29-45(51(71)63-43-24-16-20-35-18-12-14-22-41(35)43)67(31-39)55(75)47(57(6,7)8)65-49(69)33(2)59-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,58-59H,15-16,19-20,23-24,28-31H2,1-10H3,(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,64,68)(H,65,69)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	3	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
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50071821 (CHEMBL3410872 | US9783573, Example 6) 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)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C57H78N10O8/c1-32(58-9)48(68)64-46(56(3,4)5)54(74)66-30-37-27-38(26-25-36(37)28-44(66)50(70)62-42-23-15-19-34-17-11-13-21-40(34)42)60-52(72)53(73)61-39-29-45(51(71)63-43-24-16-20-35-18-12-14-22-41(35)43)67(31-39)55(75)47(57(6,7)8)65-49(69)33(2)59-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,58-59H,15-16,19-20,23-24,28-31H2,1-10H3,(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,64,68)(H,65,69)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	16	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