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BDBM50495473

E3L057775
Internal ID: BDB057775
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057775/BDB057775.sdf
Basic Properties
Compound ID
E3L057775
Internal ID
BDB057775
Molecular formula
C25H28N4O3
Molecular weight
432.524000
Exact mass
432.216141
XLogP
3.6839
TPSA
117.3400
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 37000.00000000 nM
1 activity record(s) imported
InChIKey
VOPRZOAUHMPYOS-RTWAWAEBSA-N
SMILES
N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1
Aliases
BDBM50495473 (preferred) N-[6-[4-[(1R,2S)-2-aminocyclopropyl]anilino]-6-oxohexyl]-8-hydroxyquinoline-5-carboxamide (source_name) BDBM50495473 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50495473 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495473 Open - 10.1021/jm4012802 PMID: 24325601
PubChem CID76328367 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057775/BDB057775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057775/BDB057775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057775/BDB057775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057775/BDB057775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057775/BDB057775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50495473 IC50 37000 nM Low DOI: 10.1021/jm4012802
PMID: 24325601 		1