Affinity Data by PDB ID

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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	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) Article DOI: 10.1016/j.bmc.2009.12.007 BindingDB Entry DOI: 10.7270/Q2DV1KT4
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	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) Article DOI: 10.1016/j.ejmech.2010.10.014 BindingDB Entry DOI: 10.7270/Q2P55PRK
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	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) Article DOI: 10.1016/j.bmc.2009.12.007 BindingDB Entry DOI: 10.7270/Q2DV1KT4
Wyeth Research 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