< Back to small molecule database

BDBM33474

E3L001784
Internal ID: BDB001784
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001784/BDB001784.sdf
Basic Properties
Compound ID
E3L001784
Internal ID
BDB001784
Molecular formula
C19H24N4OS
Molecular weight
356.495000
Exact mass
356.167082
XLogP
3.4701
TPSA
41.3700
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RTDIDWVVPJYUCA-UHFFFAOYSA-N
SMILES
CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S
Aliases
BDBM33474 (preferred) 1-[1-Ethyl-6-methyl-4-(4-phenyl-1-piperazinyl)-2-sulfanylidene-5-pyrimidinyl]ethanone (source_name) BDBM33474 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM33474 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33474 Open - 10.7270/Q2PV6HQB
PubChem CID1345918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001784/BDB001784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001784/BDB001784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001784/BDB001784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001784/BDB001784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001784/BDB001784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33474 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1