BDBM345179 (S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) propanamido)butanoyl)-N7-(1-(((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)amino)-2-methyl-1- oxopropan-2-yl)-N3-((R)-1,2,3,4-tetrahydronaphthalen- 1-yl)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide::US9783573, Example 29

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(C)(C)NC(=O)c1ccc2C[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=USRMQGZFCDUGRL-LPWRHJBZSA-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 = 345179   

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 (Homo sapiens (Human))	BDBM345179 ((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...) 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(C)(C)NC(=O)c1ccc2C[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 Show InChI InChI=1S/C60H84N10O8/c1-34(61-11)50(71)66-48(58(3,4)5)55(76)69-32-40-29-39(28-27-38(40)30-46(69)53(74)64-44-25-17-21-36-19-13-15-23-42(36)44)52(73)68-60(9,10)57(78)63-41-31-47(54(75)65-45-26-18-22-37-20-14-16-24-43(37)45)70(33-41)56(77)49(59(6,7)8)67-51(72)35(2)62-12/h13-16,19-20,23-24,27-29,34-35,41,44-49,61-62H,17-18,21-22,25-26,30-33H2,1-12H3,(H,63,78)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,68,73)/t34-,35-,41-,44+,45+,46-,47-,48+,49+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9783573 (2017) BindingDB Entry DOI: 10.7270/Q24B33FH
					More data for this Ligand-Target Pair
XIAP-BIR3 (Homo sapiens (Human))	BDBM345179 ((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...) 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(C)(C)NC(=O)c1ccc2C[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 Show InChI InChI=1S/C60H84N10O8/c1-34(61-11)50(71)66-48(58(3,4)5)55(76)69-32-40-29-39(28-27-38(40)30-46(69)53(74)64-44-25-17-21-36-19-13-15-23-42(36)44)52(73)68-60(9,10)57(78)63-41-31-47(54(75)65-45-26-18-22-37-20-14-16-24-43(37)45)70(33-41)56(77)49(59(6,7)8)67-51(72)35(2)62-12/h13-16,19-20,23-24,27-29,34-35,41,44-49,61-62H,17-18,21-22,25-26,30-33H2,1-12H3,(H,63,78)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,68,73)/t34-,35-,41-,44+,45+,46-,47-,48+,49+/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	61	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 N-His-Tb-BIR3 (241-356...				US Patent US9783573 (2017) BindingDB Entry DOI: 10.7270/Q24B33FH
					More data for this Ligand-Target Pair