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BDBM525379

E3L022443
Internal ID: BDB022443
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022443/BDB022443.sdf
Basic Properties
Compound ID
E3L022443
Internal ID
BDB022443
Molecular formula
C28H34N6O2
Molecular weight
486.620000
Exact mass
486.274324
XLogP
4.7837
TPSA
103.0100
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 < 25.00000000 nM
1 activity record(s) imported
InChIKey
SRWPGRUPJNPGRS-RMKNXTFCSA-N
SMILES
CC(C)C(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN(C)C)nc2)c1
Aliases
BDBM525379 (preferred) N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]phenyl]-3-methylbutanamide (source_name) BDBM525379 (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:BDBM525379 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525379 Open - 10.7270/Q2W66PXD
PubChem CID124111127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN(C)C)nc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022443/BDB022443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022443/BDB022443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022443/BDB022443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022443/BDB022443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022443/BDB022443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525379 IC50 <25 nM High DOI: 10.7270/Q2W66PXD 1