Affinity Data by PDB ID

Search and Browse
- Target
- Compound
- Special tools
- Citation
- Special Data Sets
- Other Databases
  - PDB 85% 100% Seq ID
  - UniProtKB/Swiss-Prot
  - UniProtKB/TrEMBL
  - PubMed
Download
- All Compounds & Data
- Target Names &
  - Ki IC50 Kd EC50
  - ΔG° ΔH° -TΔS°
Enter Data

PDB code 2FDW

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
Cytochrome P450 2A6 (465/470 = 99%)^† (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 \| US8609708, 2 \| US8609708, 47 \| [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute Curated by ChEMBL					Assay Description Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6				J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB
Human BioMolecular Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2A6 (465/470 = 99%)^† (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 \| US8609708, 2 \| US8609708, 47 \| [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	100	-41.6	n/a	n/a	n/a	n/a	n/a	7.5	37
Human BioMolecular Research Institute					Assay Description To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...				J Med Chem 49: 6987-7001 (2006) Article DOI: 10.1021/jm060519r BindingDB Entry DOI: 10.7270/Q2513WF7
Human BioMolecular Research Institute					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2A6 (465/470 = 99%)^† (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 \| US8609708, 2 \| US8609708, 47 \| [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB US Patent	n/a	n/a	200	n/a	n/a	n/a	n/a	7.5	n/a
TBA US Patent					Assay Description To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prio...				US Patent US8906943 (2014) BindingDB Entry DOI: 10.7270/Q23F4NBW
TBA US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2A6 (465/470 = 99%)^† (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 \| US8609708, 2 \| US8609708, 47 \| [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB US Patent	n/a	n/a	268	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute US Patent					Assay Description The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...				US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481
Human BioMolecular Research Institute US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2A6 (465/470 = 99%)^† (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 \| US8609708, 2 \| US8609708, 47 \| [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration value against human cytochrome P-450 2A6				J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB
Human BioMolecular Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2A6 (465/470 = 99%)^† (Homo sapiens (Human))	BDBM12345 (CHEMBL178090 \| US8609708, 2 \| US8609708, 47 \| [5-(...) Show SMILES NCc1ccc(o1)-c1cccnc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB US Patent	n/a	n/a	1.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute US Patent					Assay Description The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...				US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481
Human BioMolecular Research Institute US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)

Reorder this table by ec50
Reorder this table by ic50
Reorder this table by Kd
Reorder this table by pH
Reorder this table by T
Reorder this table by ΔH°
Reorder this table by -TΔS°
Change energy units to: kcal/mole

Search BindingMOAD for More Affinity Data:

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