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BDBM50503352

E3L058119
Internal ID: BDB058119
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB058119/BDB058119.sdf
Basic Properties
Compound ID
E3L058119
Internal ID
BDB058119
Molecular formula
C27H32N6O
Molecular weight
456.594000
Exact mass
456.263760
XLogP
5.3704
TPSA
87.0300
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YVXCDLCJCIDFHE-AFARHQOCSA-N
SMILES
CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
Aliases
BDBM50503352 (preferred) BDBM50503352 (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:BDBM50503352 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503352 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058119/BDB058119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058119/BDB058119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058119/BDB058119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058119/BDB058119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058119/BDB058119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50503352 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1