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N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine

E3L059156
Internal ID: BDB059156
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059156/BDB059156.sdf
Basic Properties
Compound ID
E3L059156
Internal ID
BDB059156
Molecular formula
C14H14N4O2
Molecular weight
270.292000
Exact mass
270.111676
XLogP
3.0072
TPSA
80.9500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Ki > 5000.00000000 nM
1 activity record(s) imported
InChIKey
IDELUCHFZTYRPZ-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
Aliases
BDBM50525159 (preferred) N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine (source_name) BDBM50525159 (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:BDBM50525159 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525159 Open - 10.1021/acsmedchemlett.9b00029 PMID: 31098000
PubChem CID155534846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059156/BDB059156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059156/BDB059156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059156/BDB059156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059156/BDB059156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059156/BDB059156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50525159 Ki >5000 nM Low DOI: 10.1021/acsmedchemlett.9b00029
PMID: 31098000 		1