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(1R,2S)-Tranylcypromine

E3L049481
Internal ID: BDB049481
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB049481/BDB049481.sdf
Basic Properties
Compound ID
E3L049481
Internal ID
BDB049481
Molecular formula
C9H11N
Molecular weight
133.194000
Exact mass
133.089149
XLogP
1.5012
TPSA
26.0200
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
10 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
AELCINSCMGFISI-DTWKUNHWSA-N
SMILES
N[C@@H]1C[C@H]1c1ccccc1
Aliases
BDBM50240772 (preferred) (1R,2S)-Tranylcypromine (source_name) BDBM50240772 (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:BDBM50240772 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50240772 Open - 10.1021/jm4012802 PMID: 24325601
PubChem CID19493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H]1C[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049481/BDB049481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049481/BDB049481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049481/BDB049481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049481/BDB049481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049481/BDB049481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50240772 IC50 >100000 nM Low DOI: 10.1021/jm4012802
PMID: 24325601 		1