< Back to small molecule database

BDBM50244787

E3L049615
Internal ID: BDB049615
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB049615/BDB049615.sdf
Basic Properties
Compound ID
E3L049615
Internal ID
BDB049615
Molecular formula
C23H27N7O
Molecular weight
417.517000
Exact mass
417.227708
XLogP
4.3956
TPSA
100.7800
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 822.00000000 nM
1 activity record(s) imported
InChIKey
LWANFAFTTOKZAX-QGZVFWFLSA-N
SMILES
CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
Aliases
BDBM50244787 (preferred) (R)-2-((9-Isopropyl-6-((3-(pyridin-2-yl)phenyl)amino)-9H-purin-2-yl)amino)butan-1-ol (source_name) BDBM50244787 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244787 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244787 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID25168304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049615/BDB049615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049615/BDB049615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049615/BDB049615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049615/BDB049615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049615/BDB049615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50244787 IC50 822 nM Moderate DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1