BDBM50393630 CHEMBL2158599

SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1

InChI Key: InChIKey=OYFPDRMHCIQNHZ-QHNAYFJPSA-N

Data: 3 KI  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 7 hits for monomerid = 50393630   

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 3 (IAP1 BIR3) (Homo sapiens (Human))	BDBM50393630 (CHEMBL2158599) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay				J Med Chem 55: 106-14 (2012) Article DOI: 10.1021/jm201072x BindingDB Entry DOI: 10.7270/Q2BG2Q3B
					More data for this Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human))	BDBM50393630 (CHEMBL2158599) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay				J Med Chem 55: 106-14 (2012) Article DOI: 10.1021/jm201072x BindingDB Entry DOI: 10.7270/Q2BG2Q3B
					More data for this Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human))	BDBM50393630 (CHEMBL2158599) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay				J Med Chem 55: 106-14 (2012) Article DOI: 10.1021/jm201072x BindingDB Entry DOI: 10.7270/Q2BG2Q3B
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3) (Homo sapiens (Human))	BDBM50393630 (CHEMBL2158599) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay				J Med Chem 55: 106-14 (2012) Article DOI: 10.1021/jm201072x BindingDB Entry DOI: 10.7270/Q2BG2Q3B
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50393630 (CHEMBL2158599) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay				J Med Chem 55: 106-14 (2012) Article DOI: 10.1021/jm201072x BindingDB Entry DOI: 10.7270/Q2BG2Q3B
					More data for this Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human))	BDBM50393630 (CHEMBL2158599) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/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	134	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay				J Med Chem 55: 106-14 (2012) Article DOI: 10.1021/jm201072x BindingDB Entry DOI: 10.7270/Q2BG2Q3B
					More data for this Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human))	BDBM50393630 (CHEMBL2158599) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/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	6.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay				J Med Chem 55: 106-14 (2012) Article DOI: 10.1021/jm201072x BindingDB Entry DOI: 10.7270/Q2BG2Q3B
					More data for this Ligand-Target Pair