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BDBM788150

E3L043021
Internal ID: BDB043021
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043021/BDB043021.sdf
Basic Properties
Compound ID
E3L043021
Internal ID
BDB043021
Molecular formula
C22H30N8OS
Molecular weight
454.604000
Exact mass
454.226329
XLogP
2.8647
TPSA
103.8100
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 158.00000000 nM
1 activity record(s) imported
InChIKey
NYSMFWVVOZVZGG-QAPCUYQASA-N
SMILES
Cc1csc2nc(CNc3cc(NC[C@H]4CCNC[C@@H]4O)nc4c(C(C)C)cnn34)cn12
Aliases
BDBM788150 (preferred) (3R,4R)-4-[[[7-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (source_name) BDBM788150 (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:BDBM788150 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788150 Open - 10.7270/Q2BC44B5
PubChem CID156525057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc2nc(CNc3cc(NC[C@H]4CCNC[C@@H]4O)nc4c(C(C)C)cnn34)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043021/BDB043021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043021/BDB043021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043021/BDB043021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043021/BDB043021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043021/BDB043021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788150 IC50 158 nM Moderate DOI: 10.7270/Q2BC44B5 1