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BDBM526651

E3L022720
Internal ID: BDB022720
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022720/BDB022720.sdf
Basic Properties
Compound ID
E3L022720
Internal ID
BDB022720
Molecular formula
C34H48FN9O3
Molecular weight
649.816000
Exact mass
649.386415
XLogP
4.2032
TPSA
129.0200
HBA / HBD
9 / 3
Rotatable bonds
12
Heavy atoms / rings
47 / 5
Activity summary
IC50 < 300.00000000 nM
1 activity record(s) imported
InChIKey
XABXKICVONGRAL-DEKMAOODSA-N
SMILES
CC(C)c1cnn2c(NCc3ccc(F)c(NC(=O)[C@H]4CC[C@@H](NC(=O)/C=C/CN(C)C)CC4)c3)nc(OC3CCN(C)CC3)nc12
Aliases
BDBM526651 (preferred) BDBM526651 (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:BDBM526651 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526651 Open - 10.7270/Q2Z03CCX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NCc3ccc(F)c(NC(=O)[C@H]4CC[C@@H](NC(=O)/C=C/CN(C)C)CC4)c3)nc(OC3CCN(C)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022720/BDB022720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022720/BDB022720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022720/BDB022720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022720/BDB022720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022720/BDB022720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526651 IC50 <300 nM Uncertain DOI: 10.7270/Q2Z03CCX 1