Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 476.5 BDBM50465643

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50465643 (CHEMBL4284657) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(cc1)N=C(N)N)C(=O)N1CCCC1c1nc2ccccc2[nH]1 |r,wU:7.7,wD:2.2,(46.71,-8.64,;48.04,-7.87,;49.37,-8.64,;49.37,-10.18,;50.71,-7.87,;50.71,-6.33,;52.04,-8.64,;53.37,-7.87,;53.37,-6.33,;52.27,-5.23,;52.69,-3.72,;51.59,-2.62,;50.08,-3.02,;49.68,-4.53,;50.78,-5.63,;48.99,-1.93,;47.5,-2.33,;46.42,-1.24,;47.1,-3.81,;54.71,-8.64,;54.71,-10.18,;56.05,-7.87,;56.74,-6.5,;58.27,-6.74,;58.51,-8.26,;57.13,-8.96,;56.9,-10.48,;55.53,-11.18,;55.77,-12.69,;54.8,-13.88,;55.35,-15.32,;56.87,-15.56,;57.84,-14.37,;57.29,-12.94,;57.99,-11.57,)| Show InChI InChI=1S/C25H32N8O2/c1-15(28-2)23(34)32-20(14-16-9-11-17(12-10-16)29-25(26)27)24(35)33-13-5-8-21(33)22-30-18-6-3-4-7-19(18)31-22/h3-4,6-7,9-12,15,20-21,28H,5,8,13-14H2,1-2H3,(H,30,31)(H,32,34)(H4,26,27,29)/t15-,20-,21?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California Riverside Curated by ChEMBL					Assay Description Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA				J Med Chem 61: 6350-6363 (2018) Article DOI: 10.1021/acs.jmedchem.8b00810 BindingDB Entry DOI: 10.7270/Q29W0J4S
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50465643 (CHEMBL4284657) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(cc1)N=C(N)N)C(=O)N1CCCC1c1nc2ccccc2[nH]1 |r,wU:7.7,wD:2.2,(46.71,-8.64,;48.04,-7.87,;49.37,-8.64,;49.37,-10.18,;50.71,-7.87,;50.71,-6.33,;52.04,-8.64,;53.37,-7.87,;53.37,-6.33,;52.27,-5.23,;52.69,-3.72,;51.59,-2.62,;50.08,-3.02,;49.68,-4.53,;50.78,-5.63,;48.99,-1.93,;47.5,-2.33,;46.42,-1.24,;47.1,-3.81,;54.71,-8.64,;54.71,-10.18,;56.05,-7.87,;56.74,-6.5,;58.27,-6.74,;58.51,-8.26,;57.13,-8.96,;56.9,-10.48,;55.53,-11.18,;55.77,-12.69,;54.8,-13.88,;55.35,-15.32,;56.87,-15.56,;57.84,-14.37,;57.29,-12.94,;57.99,-11.57,)| Show InChI InChI=1S/C25H32N8O2/c1-15(28-2)23(34)32-20(14-16-9-11-17(12-10-16)29-25(26)27)24(35)33-13-5-8-21(33)22-30-18-6-3-4-7-19(18)31-22/h3-4,6-7,9-12,15,20-21,28H,5,8,13-14H2,1-2H3,(H,30,31)(H,32,34)(H4,26,27,29)/t15-,20-,21?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California Riverside Curated by ChEMBL					Assay Description Displacement of AVPIAQKSEK-biotin from N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3...				J Med Chem 61: 6350-6363 (2018) Article DOI: 10.1021/acs.jmedchem.8b00810 BindingDB Entry DOI: 10.7270/Q29W0J4S
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM50465643 (CHEMBL4284657) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(cc1)N=C(N)N)C(=O)N1CCCC1c1nc2ccccc2[nH]1 |r,wU:7.7,wD:2.2,(46.71,-8.64,;48.04,-7.87,;49.37,-8.64,;49.37,-10.18,;50.71,-7.87,;50.71,-6.33,;52.04,-8.64,;53.37,-7.87,;53.37,-6.33,;52.27,-5.23,;52.69,-3.72,;51.59,-2.62,;50.08,-3.02,;49.68,-4.53,;50.78,-5.63,;48.99,-1.93,;47.5,-2.33,;46.42,-1.24,;47.1,-3.81,;54.71,-8.64,;54.71,-10.18,;56.05,-7.87,;56.74,-6.5,;58.27,-6.74,;58.51,-8.26,;57.13,-8.96,;56.9,-10.48,;55.53,-11.18,;55.77,-12.69,;54.8,-13.88,;55.35,-15.32,;56.87,-15.56,;57.84,-14.37,;57.29,-12.94,;57.99,-11.57,)| Show InChI InChI=1S/C25H32N8O2/c1-15(28-2)23(34)32-20(14-16-9-11-17(12-10-16)29-25(26)27)24(35)33-13-5-8-21(33)22-30-18-6-3-4-7-19(18)31-22/h3-4,6-7,9-12,15,20-21,28H,5,8,13-14H2,1-2H3,(H,30,31)(H,32,34)(H4,26,27,29)/t15-,20-,21?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California Riverside Curated by ChEMBL					Assay Description Displacement of AVPIAQKSEK-biotin from cIAP2 BIR3 (unknown origin) after 1 hr by DELFIA				J Med Chem 61: 6350-6363 (2018) Article DOI: 10.1021/acs.jmedchem.8b00810 BindingDB Entry DOI: 10.7270/Q29W0J4S
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50465643 (CHEMBL4284657) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(cc1)N=C(N)N)C(=O)N1CCCC1c1nc2ccccc2[nH]1 |r,wU:7.7,wD:2.2,(46.71,-8.64,;48.04,-7.87,;49.37,-8.64,;49.37,-10.18,;50.71,-7.87,;50.71,-6.33,;52.04,-8.64,;53.37,-7.87,;53.37,-6.33,;52.27,-5.23,;52.69,-3.72,;51.59,-2.62,;50.08,-3.02,;49.68,-4.53,;50.78,-5.63,;48.99,-1.93,;47.5,-2.33,;46.42,-1.24,;47.1,-3.81,;54.71,-8.64,;54.71,-10.18,;56.05,-7.87,;56.74,-6.5,;58.27,-6.74,;58.51,-8.26,;57.13,-8.96,;56.9,-10.48,;55.53,-11.18,;55.77,-12.69,;54.8,-13.88,;55.35,-15.32,;56.87,-15.56,;57.84,-14.37,;57.29,-12.94,;57.99,-11.57,)| Show InChI InChI=1S/C25H32N8O2/c1-15(28-2)23(34)32-20(14-16-9-11-17(12-10-16)29-25(26)27)24(35)33-13-5-8-21(33)22-30-18-6-3-4-7-19(18)31-22/h3-4,6-7,9-12,15,20-21,28H,5,8,13-14H2,1-2H3,(H,30,31)(H,32,34)(H4,26,27,29)/t15-,20-,21?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a
University of California Riverside Curated by ChEMBL					Assay Description Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isotherma...				J Med Chem 61: 6350-6363 (2018) Article DOI: 10.1021/acs.jmedchem.8b00810 BindingDB Entry DOI: 10.7270/Q29W0J4S
					More data for this Ligand-Target Pair