BDBM50441341 CHEMBL2431766::US9394263, 1g

SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC11CCOCC1

InChI Key: InChIKey=VUTQKGLPLFESJM-HFJWLAOPSA-N

Data: 6 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 6 hits for monomerid = 50441341   

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 protein BIR2 (Artificial Sequence)	BDBM50441341 (CHEMBL2431766 | US9394263, 1g) Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC11CCOCC1 |r| Show InChI InChI=1S/C29H32BrN3O5/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)/t18-,26+/m0/s1	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	65	n/a	n/a	n/a	n/a	7.5	25
F. HOFFMANN-LA ROCHE AG US Patent					Assay Description Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9394263 (2016) BindingDB Entry DOI: 10.7270/Q2X92968
					More data for this Ligand-Target Pair
XIAP-BIR3 (Homo sapiens (Human))	BDBM50441341 (CHEMBL2431766 | US9394263, 1g) Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC11CCOCC1 |r| Show InChI InChI=1S/C29H32BrN3O5/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)/t18-,26+/m0/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.35E+4	n/a	n/a	n/a	n/a	7.5	25
F. HOFFMANN-LA ROCHE AG US Patent					Assay Description Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9394263 (2016) BindingDB Entry DOI: 10.7270/Q2X92968
					More data for this Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human))	BDBM50441341 (CHEMBL2431766 | US9394263, 1g) Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC11CCOCC1 |r| Show InChI InChI=1S/C29H32BrN3O5/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)/t18-,26+/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	65	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
XIAP-BIR3 (Homo sapiens (Human))	BDBM50441341 (CHEMBL2431766 | US9394263, 1g) Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC11CCOCC1 |r| Show InChI InChI=1S/C29H32BrN3O5/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)/t18-,26+/m0/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.62E+4	n/a	n/a	n/a	n/a	7.5	25
F. HOFFMANN-LA ROCHE AG US Patent					Assay Description Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9394263 (2016) BindingDB Entry DOI: 10.7270/Q2X92968
					More data for this Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human))	BDBM50441341 (CHEMBL2431766 | US9394263, 1g) Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC11CCOCC1 |r| Show InChI InChI=1S/C29H32BrN3O5/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)/t18-,26+/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	2.35E+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
XIAP-BIR3 (Homo sapiens (Human))	BDBM50441341 (CHEMBL2431766 | US9394263, 1g) Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC11CCOCC1 |r| Show InChI InChI=1S/C29H32BrN3O5/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)/t18-,26+/m0/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.29E+4	n/a	n/a	n/a	n/a	7.5	25
F. HOFFMANN-LA ROCHE AG US Patent					Assay Description Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9394263 (2016) BindingDB Entry DOI: 10.7270/Q2X92968
					More data for this Ligand-Target Pair