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BDBM50609276

E3L063020
Internal ID: BDB063020
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063020/BDB063020.sdf
Basic Properties
Compound ID
E3L063020
Internal ID
BDB063020
Molecular formula
C18H19N3
Molecular weight
277.371000
Exact mass
277.157898
XLogP
2.0484
TPSA
54.7000
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
KYDKDHYQJZTWCN-UHFFFAOYSA-N
SMILES
C=c1c(C(N)c2ccc(C)cc2)cc(=C)c2[nH]c(C)nc12
Aliases
BDBM50609276 (preferred) (2-methyl-4,7-dimethylidene-3H-benzimidazol-5-yl)-(4-methylphenyl)methanamine (source_name) BDBM50609276 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50609276 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609276 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID171356042 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=c1c(C(N)c2ccc(C)cc2)cc(=C)c2[nH]c(C)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063020/BDB063020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063020/BDB063020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063020/BDB063020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063020/BDB063020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063020/BDB063020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609276 IC50 1400 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1