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BDBM530412

E3L023001
Internal ID: BDB023001
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB023001/BDB023001.sdf
Basic Properties
Compound ID
E3L023001
Internal ID
BDB023001
Molecular formula
C28H37N5O2
Molecular weight
475.637000
Exact mass
475.294725
XLogP
3.7797
TPSA
70.5900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 6.92000000 nM
2 activity record(s) imported
InChIKey
NWQXULCLHZFMAJ-KNCNJFNZSA-N
SMILES
CO[C@H]1CC[C@H](Nc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H]2C[C@@H]32)CC1
Aliases
BDBM530412 (preferred) BDBM530412 (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:BDBM530412 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530412 Open - 10.7270/Q2MC936B
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1CC[C@H](Nc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H]2C[C@@H]32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023001/BDB023001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023001/BDB023001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023001/BDB023001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023001/BDB023001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023001/BDB023001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530412 IC50 6.92 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530412 IC50 33 nM High DOI: 10.7270/Q2MC936B 1