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BDBM50495468

E3L057770
Internal ID: BDB057770
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057770/BDB057770.sdf
Basic Properties
Compound ID
E3L057770
Internal ID
BDB057770
Molecular formula
C21H18N4O3
Molecular weight
374.400000
Exact mass
374.137890
XLogP
2.9087
TPSA
118.2000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
WUBIIGDBLTUSQG-DLBZAZTESA-N
SMILES
N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccnc(-c3cc(C(=O)O)ccn3)c2)cc1
Aliases
BDBM50495468 (preferred) 2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (source_name) BDBM50495468 (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:BDBM50495468 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495468 Open - 10.1021/jm4012802 PMID: 24325601
PubChem CID76317453 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)c2ccnc(-c3cc(C(=O)O)ccn3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057770/BDB057770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057770/BDB057770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057770/BDB057770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057770/BDB057770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057770/BDB057770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50495468 IC50 190 nM Moderate DOI: 10.1021/jm4012802
PMID: 24325601 		1