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US10040779, Example 35

E3L012687
Internal ID: BDB012687
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012687/BDB012687.sdf
Basic Properties
Compound ID
E3L012687
Internal ID
BDB012687
Molecular formula
C16H12ClF3N4O2
Molecular weight
384.745000
Exact mass
384.060088
XLogP
4.4789
TPSA
80.0400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
RWMFBPHVUBQDQE-UHFFFAOYSA-N
SMILES
O=C(O)c1ccncc1Nc1nn(CCC(F)(F)F)c2ccc(Cl)cc12
Aliases
BDBM277738 (preferred) US10040779, Example 35 (source_name) BDBM277738 (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:BDBM277738 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM277738 Open - 10.7270/Q2571FBT
PubChem CID76283017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccncc1Nc1nn(CCC(F)(F)F)c2ccc(Cl)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012687/BDB012687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012687/BDB012687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012687/BDB012687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012687/BDB012687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012687/BDB012687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM277738 IC50 <100 nM High DOI: 10.7270/Q2571FBT 1