Affinity Data by PDB ID

Search and Browse
- Target
- Compound
- Special tools
- Citation
- Special Data Sets
  - Host Guest Systems
  - Prot-Lig Validation 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 3IN4

Identical Ligands in BindingDB

Found 3 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
Beta-secretase 1 (409/409 = 100%)^† (Homo sapiens (Human))	BDBM50310162 ((5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of human BACE1 by FRET assay				Bioorg Med Chem 18: 630-9 (2010)
Wyeth Research Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (409/409 = 100%)^† (Homo sapiens (Human))	BDBM50310152 (CHEMBL597277 \| rac-2-amino-4-(2,6-diethylpyridin-4...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University Curated by ChEMBL					Assay Description Inhibition of human BACE1				Eur J Med Chem 46: 58-64 (2010)
Sichuan University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (409/409 = 100%)^† (Homo sapiens (Human))	BDBM50310152 (CHEMBL597277 \| rac-2-amino-4-(2,6-diethylpyridin-4...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of human BACE1 by FRET assay				Bioorg Med Chem 18: 630-9 (2010)
Wyeth Research Curated by ChEMBL					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