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BDBM50525157

E3L059154
Internal ID: BDB059154
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059154/BDB059154.sdf
Basic Properties
Compound ID
E3L059154
Internal ID
BDB059154
Molecular formula
C15H17N3O
Molecular weight
255.321000
Exact mass
255.137162
XLogP
3.1076
TPSA
47.0400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
Ki > 5000.00000000 nM
1 activity record(s) imported
InChIKey
DYNWEDRLLZIBOF-UHFFFAOYSA-N
SMILES
COc1cccc(Nc2ncc3c(n2)CCCC3)c1
Aliases
BDBM50525157 (preferred) N-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazolin-2-amine (source_name) BDBM50525157 (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:BDBM50525157 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525157 Open - 10.1021/acsmedchemlett.9b00029 PMID: 31098000
PubChem CID155527932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Nc2ncc3c(n2)CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059154/BDB059154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059154/BDB059154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059154/BDB059154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059154/BDB059154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059154/BDB059154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50525157 Ki >5000 nM Low DOI: 10.1021/acsmedchemlett.9b00029
PMID: 31098000 		1