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BDBM530260

E3L022860
Internal ID: BDB022860
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022860/BDB022860.sdf
Basic Properties
Compound ID
E3L022860
Internal ID
BDB022860
Molecular formula
C28H39N5O2
Molecular weight
477.653000
Exact mass
477.310375
XLogP
3.8548
TPSA
70.5900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2.51000000 nM
2 activity record(s) imported
InChIKey
TXYGAIXPPILEQF-WAKWQXKPSA-N
SMILES
CO[C@H]1CC[C@H](Nc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)CC1
Aliases
BDBM530260 (preferred) BDBM530260 (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:BDBM530260 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530260 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](C)C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022860/BDB022860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022860/BDB022860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022860/BDB022860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022860/BDB022860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022860/BDB022860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530260 IC50 9.77 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530260 IC50 2.51 nM Very high DOI: 10.7270/Q2MC936B 1