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BDBM530350

E3L022943
Internal ID: BDB022943
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022943/BDB022943.sdf
Basic Properties
Compound ID
E3L022943
Internal ID
BDB022943
Molecular formula
C28H40N6O2
Molecular weight
492.668000
Exact mass
492.321275
XLogP
3.5582
TPSA
83.4800
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
VXWBPLNIVFITGI-ZMWOOYMPSA-N
SMILES
CO[C@H]1CC[C@H](Nc2ncc3c(n2)CN(C(=O)C2CCN(C)CC2c2ccnc(C)c2)[C@H](C)C3)CC1
Aliases
BDBM530350 (preferred) BDBM530350 (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:BDBM530350 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530350 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)C2CCN(C)CC2c2ccnc(C)c2)[C@H](C)C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022943/BDB022943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022943/BDB022943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022943/BDB022943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022943/BDB022943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022943/BDB022943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530350 IC50 10 nM Very high DOI: 10.7270/Q2MC936B 1