< Back to small molecule database

BDBM526617

E3L022690
Internal ID: BDB022690
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022690/BDB022690.sdf
Basic Properties
Compound ID
E3L022690
Internal ID
BDB022690
Molecular formula
C30H40N8O3
Molecular weight
560.703000
Exact mass
560.322337
XLogP
3.5713
TPSA
125.7800
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 < 300.00000000 nM
1 activity record(s) imported
InChIKey
OGQPSBCSTPMCNT-ZRZAMGCNSA-N
SMILES
C=CC(=O)N[C@H]1CC[C@@H](C(=O)Nc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(CC)cnn34)c2)CC1
Aliases
BDBM526617 (preferred) BDBM526617 (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:BDBM526617 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526617 Open - 10.7270/Q2Z03CCX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N[C@H]1CC[C@@H](C(=O)Nc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(CC)cnn34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022690/BDB022690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022690/BDB022690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022690/BDB022690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022690/BDB022690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022690/BDB022690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526617 IC50 <300 nM Uncertain DOI: 10.7270/Q2Z03CCX 1