Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 372.4 BDBM50465621

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
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50465621 (CHEMBL4280144) Show SMILES CN[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N1CCCC1c1nc2ccccc2[nH]1 |r| Show InChI InChI=1S/C19H28N6O2/c1-12(21-2)18(26)24-15(9-10-20)19(27)25-11-5-8-16(25)17-22-13-6-3-4-7-14(13)23-17/h3-4,6-7,12,15-16,21H,5,8-11,20H2,1-2H3,(H,22,23)(H,24,26)/t12-,15-,16?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 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))	BDBM50465621 (CHEMBL4280144) Show SMILES CN[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N1CCCC1c1nc2ccccc2[nH]1 |r| Show InChI InChI=1S/C19H28N6O2/c1-12(21-2)18(26)24-15(9-10-20)19(27)25-11-5-8-16(25)17-22-13-6-3-4-7-14(13)23-17/h3-4,6-7,12,15-16,21H,5,8-11,20H2,1-2H3,(H,22,23)(H,24,26)/t12-,15-,16?/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
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50465621 (CHEMBL4280144) Show SMILES CN[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N1CCCC1c1nc2ccccc2[nH]1 |r| Show InChI InChI=1S/C19H28N6O2/c1-12(21-2)18(26)24-15(9-10-20)19(27)25-11-5-8-16(25)17-22-13-6-3-4-7-14(13)23-17/h3-4,6-7,12,15-16,21H,5,8-11,20H2,1-2H3,(H,22,23)(H,24,26)/t12-,15-,16?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.60E+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 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))	BDBM50465621 (CHEMBL4280144) Show SMILES CN[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N1CCCC1c1nc2ccccc2[nH]1 |r| Show InChI InChI=1S/C19H28N6O2/c1-12(21-2)18(26)24-15(9-10-20)19(27)25-11-5-8-16(25)17-22-13-6-3-4-7-14(13)23-17/h3-4,6-7,12,15-16,21H,5,8-11,20H2,1-2H3,(H,22,23)(H,24,26)/t12-,15-,16?/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	1.70E+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