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BDBM530254

E3L022855
Internal ID: BDB022855
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022855/BDB022855.sdf
Basic Properties
Compound ID
E3L022855
Internal ID
BDB022855
Molecular formula
C29H41N5O2
Molecular weight
491.680000
Exact mass
491.326026
XLogP
4.2449
TPSA
70.5900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 7.76000000 nM
3 activity record(s) imported
InChIKey
HFWZGDMOOPJCDO-RMOVSUMHSA-N
SMILES
CO[C@]1(C)CC[C@@H](Nc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)CC1
Aliases
BDBM530254 (preferred) BDBM530254 (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:BDBM530254 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530254 Open - 10.7270/Q2MC936B
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(C)CC[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/BDB022855/BDB022855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022855/BDB022855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022855/BDB022855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022855/BDB022855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022855/BDB022855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530254 IC50 14 nM High DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530254 IC50 7.76 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530254 IC50 <9.77 nM Very high DOI: 10.7270/Q2MC936B 1