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2,2-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-6-amine

E3L001886
Internal ID: BDB001886
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001886/BDB001886.sdf
Basic Properties
Compound ID
E3L001886
Internal ID
BDB001886
Molecular formula
C10H14N2S
Molecular weight
194.303000
Exact mass
194.087769
XLogP
2.5650
TPSA
38.0500
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 7450.00000000 nM
2 activity record(s) imported
InChIKey
VAEKSNCACFJICM-UHFFFAOYSA-N
SMILES
CC1(C)CNc2cc(N)ccc2S1
Aliases
BDBM34933 (preferred) 2,2-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-6-amine (source_name) BDBM34933 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM34933 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34933 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID7084759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CNc2cc(N)ccc2S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001886/BDB001886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001886/BDB001886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001886/BDB001886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001886/BDB001886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001886/BDB001886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34933 IC50 7450 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34933 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1