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BDBM50609271

E3L063015
Internal ID: BDB063015
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063015/BDB063015.sdf
Basic Properties
Compound ID
E3L063015
Internal ID
BDB063015
Molecular formula
C21H23F2N5O2
Molecular weight
415.444000
Exact mass
415.181981
XLogP
3.9126
TPSA
83.2800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
KDYQCOVJKZYFKX-UHFFFAOYSA-N
SMILES
Cc1cnc2c(c1)c(Nc1cnccc1C(=O)O)cn2CCN1CCC(F)(F)CC1
Aliases
BDBM50609271 (preferred) 3-[[1-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid (source_name) BDBM50609271 (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:BDBM50609271 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609271 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID171358579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc2c(c1)c(Nc1cnccc1C(=O)O)cn2CCN1CCC(F)(F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063015/BDB063015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063015/BDB063015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063015/BDB063015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063015/BDB063015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063015/BDB063015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609271 IC50 1100 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1