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BDBM788143

E3L043014
Internal ID: BDB043014
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043014/BDB043014.sdf
Basic Properties
Compound ID
E3L043014
Internal ID
BDB043014
Molecular formula
C24H30N6OS
Molecular weight
450.612000
Exact mass
450.220181
XLogP
4.0618
TPSA
86.5100
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
OMLGTGWUYGKYGI-FZCLLLDFSA-N
SMILES
CC(C)c1cnn2c(NCc3csc4ccccc34)cc(NCC3CCNC[C@@H]3O)nc12
Aliases
BDBM788143 (preferred) (3R)-4-[[[7-(1-benzothiophen-3-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (source_name) BDBM788143 (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:BDBM788143 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788143 Open - 10.7270/Q2BC44B5
PubChem CID178185585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NCc3csc4ccccc34)cc(NCC3CCNC[C@@H]3O)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043014/BDB043014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043014/BDB043014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043014/BDB043014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043014/BDB043014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043014/BDB043014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788143 IC50 11 nM High DOI: 10.7270/Q2BC44B5 1