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BDBM50495471

E3L057773
Internal ID: BDB057773
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057773/BDB057773.sdf
Basic Properties
Compound ID
E3L057773
Internal ID
BDB057773
Molecular formula
C22H20N4O3
Molecular weight
388.427000
Exact mass
388.153541
XLogP
2.9971
TPSA
107.2000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
ZITCWQYXADVWFX-ZWKOTPCHSA-N
SMILES
COC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)ccn2)c1
Aliases
BDBM50495471 (preferred) methyl 2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate (source_name) BDBM50495471 (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:BDBM50495471 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495471 Open - 10.1021/jm4012802 PMID: 24325601
PubChem CID76321187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057773/BDB057773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057773/BDB057773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057773/BDB057773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057773/BDB057773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057773/BDB057773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50495471 IC50 8500 nM Low DOI: 10.1021/jm4012802
PMID: 24325601 		1