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BDBM50250180

E3L049868
Internal ID: BDB049868
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB049868/BDB049868.sdf
Basic Properties
Compound ID
E3L049868
Internal ID
BDB049868
Molecular formula
C31H35N9O4
Molecular weight
597.680000
Exact mass
597.281201
XLogP
4.7052
TPSA
158.4800
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
SKDBXDGKLQALIZ-UHFFFAOYSA-N
SMILES
CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
Aliases
BDBM50250180 (preferred) 1-[4-[4-Amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (source_name) BDBM50250180 (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:BDBM50250180 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250180 Open - 10.1021/acs.jmedchem.7b00840 PMID: 28956923
PubChem CID132204257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049868/BDB049868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049868/BDB049868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049868/BDB049868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049868/BDB049868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049868/BDB049868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50250180 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.7b00840
PMID: 28956923 		1