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BDBM530246

E3L022847
Internal ID: BDB022847
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022847/BDB022847.sdf
Basic Properties
Compound ID
E3L022847
Internal ID
BDB022847
Molecular formula
C29H39N7O2
Molecular weight
517.678000
Exact mass
517.316523
XLogP
3.0648
TPSA
99.4100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
AYYCEWLBJJGEEP-DCEDVJGZSA-N
SMILES
C[C@@H]1Cc2cnc(NCc3ccn(CC(C)(C)O)n3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
Aliases
BDBM530246 (preferred) BDBM530246 (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:BDBM530246 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530246 Open - 10.7270/Q2MC936B
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(NCc3ccn(CC(C)(C)O)n3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022847/BDB022847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022847/BDB022847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022847/BDB022847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022847/BDB022847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022847/BDB022847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530246 IC50 19 nM High DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530246 IC50 10 nM Very high DOI: 10.7270/Q2MC936B 1