BDBM50441343 CHEMBL2431764::US9611224, Example 61

SMILES: CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O

InChI Key: InChIKey=CSOXYPGEJYPUTB-SBUREZEXSA-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 = 50441343   

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))	BDBM50441343 (CHEMBL2431764 | US9611224, Example 61) Show SMILES CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C27H30BrN3O3/c1-4-29-17(2)26(32)30-23-13-9-18-7-5-6-8-24(18)31(27(23)33)16-22-21-12-11-20(28)15-19(21)10-14-25(22)34-3/h5-8,10-12,14-15,17,23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t17-,23-/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	>5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay				J Med Chem 56: 7772-87 (2013) Article DOI: 10.1021/jm400731m BindingDB Entry DOI: 10.7270/Q2CR5VS5
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3) (Homo sapiens (Human))	BDBM50441343 (CHEMBL2431764 | US9611224, Example 61) Show SMILES CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C27H30BrN3O3/c1-4-29-17(2)26(32)30-23-13-9-18-7-5-6-8-24(18)31(27(23)33)16-22-21-12-11-20(28)15-19(21)10-14-25(22)34-3/h5-8,10-12,14-15,17,23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t17-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>5.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
HOFFMANN-LA ROCHE INC. US Patent					Assay Description The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× ...				US Patent US9611224 (2017) BindingDB Entry DOI: 10.7270/Q2XS5XG8
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50441343 (CHEMBL2431764 | US9611224, Example 61) Show SMILES CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C27H30BrN3O3/c1-4-29-17(2)26(32)30-23-13-9-18-7-5-6-8-24(18)31(27(23)33)16-22-21-12-11-20(28)15-19(21)10-14-25(22)34-3/h5-8,10-12,14-15,17,23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t17-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
HOFFMANN-LA ROCHE INC. US Patent					Assay Description The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× ...				US Patent US9611224 (2017) BindingDB Entry DOI: 10.7270/Q2XS5XG8
					More data for this Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human))	BDBM50441343 (CHEMBL2431764 | US9611224, Example 61) Show SMILES CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C27H30BrN3O3/c1-4-29-17(2)26(32)30-23-13-9-18-7-5-6-8-24(18)31(27(23)33)16-22-21-12-11-20(28)15-19(21)10-14-25(22)34-3/h5-8,10-12,14-15,17,23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t17-,23-/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	81	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay				J Med Chem 56: 7772-87 (2013) Article DOI: 10.1021/jm400731m BindingDB Entry DOI: 10.7270/Q2CR5VS5
					More data for this Ligand-Target Pair