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BDBM50585749

E3L061696
Internal ID: BDB061696
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB061696/BDB061696.sdf
Basic Properties
Compound ID
E3L061696
Internal ID
BDB061696
Molecular formula
C23H23FN6O2
Molecular weight
434.475000
Exact mass
434.186652
XLogP
3.3213
TPSA
97.1200
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 87.00000000 nM
1 activity record(s) imported
InChIKey
DSHAIQLEQCKJIR-UHFFFAOYSA-N
SMILES
OCc1ccn(-c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2)n1
Aliases
BDBM50585749 (preferred) [1-[3-Fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol (source_name) BDBM50585749 (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:BDBM50585749 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50585749 Open - 10.1021/acs.jmedchem.1c02069 PMID: 35143203
PubChem CID71766886 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCc1ccn(-c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061696/BDB061696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061696/BDB061696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061696/BDB061696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061696/BDB061696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061696/BDB061696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50585749 IC50 87 nM High DOI: 10.1021/acs.jmedchem.1c02069
PMID: 35143203 		1