Affinity Data by PDB ID

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PDB code 3AI8

Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Cathepsin B (256/256 = 100%)^† (Homo sapiens (Human))	BDBM64987 (5-nitro-8-quinolinol \| 5-nitroquinolin-8-ol \| 8-HY...) Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3.95E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Mixed inhibition of cathepsin B (unknown origin) endopeptidase activity assessed as inhibition constant for enzyme-substrate-inhibitor complex				J Med Chem 56: 521-33 (2013) Article DOI: 10.1021/jm301544x BindingDB Entry DOI: 10.7270/Q24Q7W9J
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (256/256 = 100%)^† (Homo sapiens (Human))	BDBM64987 (5-nitro-8-quinolinol \| 5-nitroquinolin-8-ol \| 8-HY...) Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3.95E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Mixed inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using...				Bioorg Med Chem Lett 28: 1239-1247 (2018) Article DOI: 10.1016/j.bmcl.2018.02.042 BindingDB Entry DOI: 10.7270/Q218394B
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (256/256 = 100%)^† (Homo sapiens (Human))	BDBM64987 (5-nitro-8-quinolinol \| 5-nitroquinolin-8-ol \| 8-HY...) Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.54E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Mixed inhibition of cathepsin B (unknown origin) endopeptidase activity assessed as inhibition constant for enzyme-inhibitor complex				J Med Chem 56: 521-33 (2013) Article DOI: 10.1021/jm301544x BindingDB Entry DOI: 10.7270/Q24Q7W9J
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (256/256 = 100%)^† (Homo sapiens (Human))	BDBM64987 (5-nitro-8-quinolinol \| 5-nitroquinolin-8-ol \| 8-HY...) Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.54E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Mixed inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-inhibitor complex using Z-Arg-Arg...				Bioorg Med Chem Lett 28: 1239-1247 (2018) Article DOI: 10.1016/j.bmcl.2018.02.042 BindingDB Entry DOI: 10.7270/Q218394B
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (256/256 = 100%)^† (Homo sapiens (Human))	BDBM64987 (5-nitro-8-quinolinol \| 5-nitroquinolin-8-ol \| 8-HY...) Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.72E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Non-competitive inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-inhibitor complex using ...				Bioorg Med Chem Lett 28: 1239-1247 (2018) Article DOI: 10.1016/j.bmcl.2018.02.042 BindingDB Entry DOI: 10.7270/Q218394B
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (256/256 = 100%)^† (Homo sapiens (Human))	BDBM64987 (5-nitro-8-quinolinol \| 5-nitroquinolin-8-ol \| 8-HY...) Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.72E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Noncompetitive inhibition of cathepsin B (unknown origin) exopeptidase activity assessed as inhibition constant for enzyme-inhibitor complex				J Med Chem 56: 521-33 (2013) Article DOI: 10.1021/jm301544x BindingDB Entry DOI: 10.7270/Q24Q7W9J
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)

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_* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
† Identities from BLAST output