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BDBM526545

E3L022618
Internal ID: BDB022618
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022618/BDB022618.sdf
Basic Properties
Compound ID
E3L022618
Internal ID
BDB022618
Molecular formula
C29H39N9O2
Molecular weight
545.692000
Exact mass
545.322671
XLogP
3.5146
TPSA
142.5700
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 < 300.00000000 nM
1 activity record(s) imported
InChIKey
ADWXJDLAQHGNIE-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(NC4CCCC(N)C4)nc4c(C(C)C)cnn34)c2)C1
Aliases
BDBM526545 (preferred) 1-acryloyl-N-(3-(((2-((3-aminocyclohexyl)amino)-8-isopropylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)methyl)phenyl)pyrrolidine-3-carboxamide (source_name) BDBM526545 (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:BDBM526545 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526545 Open - 10.7270/Q2Z03CCX
PubChem CID134281393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(NC4CCCC(N)C4)nc4c(C(C)C)cnn34)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022618/BDB022618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022618/BDB022618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022618/BDB022618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022618/BDB022618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022618/BDB022618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526545 IC50 <300 nM Uncertain DOI: 10.7270/Q2Z03CCX 1