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BDBM525417

E3L022479
Internal ID: BDB022479
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022479/BDB022479.sdf
Basic Properties
Compound ID
E3L022479
Internal ID
BDB022479
Molecular formula
C29H32N6O2
Molecular weight
496.615000
Exact mass
496.258674
XLogP
4.6099
TPSA
103.0100
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 6
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
KAPLPYXIOOIIAU-QPJJXVBHSA-N
SMILES
O=C(/C=C/CN1CCCC1)Nc1ccc(-c2cccc(C3(C(=O)Nc4cc(C5CC5)[nH]n4)CC3)c2)cn1
Aliases
BDBM525417 (preferred) N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[3-[6-[[(E)-4-pyrrolidin-1-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide (source_name) BDBM525417 (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:BDBM525417 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525417 Open - 10.7270/Q2W66PXD
PubChem CID134562656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/CN1CCCC1)Nc1ccc(-c2cccc(C3(C(=O)Nc4cc(C5CC5)[nH]n4)CC3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022479/BDB022479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022479/BDB022479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022479/BDB022479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022479/BDB022479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022479/BDB022479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525417 IC50 >100 nM Uncertain DOI: 10.7270/Q2W66PXD 1