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BDBM526601

E3L022674
Internal ID: BDB022674
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022674/BDB022674.sdf
Basic Properties
Compound ID
E3L022674
Internal ID
BDB022674
Molecular formula
C33H47N9O3
Molecular weight
617.799000
Exact mass
617.380186
XLogP
4.3066
TPSA
129.0200
HBA / HBD
9 / 3
Rotatable bonds
11
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
ZQYFMUWPCUPRLF-XYOKQWHBSA-N
SMILES
CC(C)c1cnn2c(NC(C)c3cccc(NC(=O)C4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(NC3CCOCC3)nc12
Aliases
BDBM526601 (preferred) BDBM526601 (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:BDBM526601 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526601 Open - 10.7270/Q2Z03CCX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NC(C)c3cccc(NC(=O)C4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(NC3CCOCC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022674/BDB022674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022674/BDB022674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022674/BDB022674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022674/BDB022674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022674/BDB022674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526601 IC50 650 nM Moderate DOI: 10.7270/Q2Z03CCX 1