BDBM345211 N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)propanamido)butanoyl)-5-(((R)-1,2,3,4- tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)-N4- ((S)-2-((R)-3-methyl-2-((S)-2- (methylamino)propanamido)-3-((2-morpholino-2- oxoethyl)thio)butanoyl)-3-(((R)-1,2,3,4- tetrahydronaphthalen-1-yl)carbamoyl)-1,2,3,4- tetrahydroisoquinolin-7-yl)terephthalamide::US9783573, Example 61

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)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N1CCOCC1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C

InChI Key: InChIKey=YDEZHQRMNAFGIS-QMQHYHLESA-N

Data: 2 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 2 hits for monomerid = 345211   

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
XIAP-BIR2-3 (Homo sapiens (Human))	BDBM345211 (N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...) 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)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N1CCOCC1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C Show InChI InChI=1S/C68H89N11O10S/c1-40(69-8)59(81)75-57(67(3,4)5)65(87)79-38-49(36-55(79)64(86)74-53-23-15-19-43-17-11-13-21-51(43)53)72-62(84)45-26-24-44(25-27-45)61(83)71-48-29-28-46-35-54(63(85)73-52-22-14-18-42-16-10-12-20-50(42)52)78(37-47(46)34-48)66(88)58(76-60(82)41(2)70-9)68(6,7)90-39-56(80)77-30-32-89-33-31-77/h10-13,16-17,20-21,24-29,34,40-41,49,52-55,57-58,69-70H,14-15,18-19,22-23,30-33,35-39H2,1-9H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,81)(H,76,82)/t40-,41-,49-,52+,53+,54-,55-,57+,58+/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	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-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))	BDBM345211 (N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...) 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)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N1CCOCC1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C Show InChI InChI=1S/C68H89N11O10S/c1-40(69-8)59(81)75-57(67(3,4)5)65(87)79-38-49(36-55(79)64(86)74-53-23-15-19-43-17-11-13-21-51(43)53)72-62(84)45-26-24-44(25-27-45)61(83)71-48-29-28-46-35-54(63(85)73-52-22-14-18-42-16-10-12-20-50(42)52)78(37-47(46)34-48)66(88)58(76-60(82)41(2)70-9)68(6,7)90-39-56(80)77-30-32-89-33-31-77/h10-13,16-17,20-21,24-29,34,40-41,49,52-55,57-58,69-70H,14-15,18-19,22-23,30-33,35-39H2,1-9H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,81)(H,76,82)/t40-,41-,49-,52+,53+,54-,55-,57+,58+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	31	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