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8-methyl-N-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-amine

E3L002009
Internal ID: BDB002009
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002009/BDB002009.sdf
Basic Properties
Compound ID
E3L002009
Internal ID
BDB002009
Molecular formula
C14H14N4
Molecular weight
238.294000
Exact mass
238.121846
XLogP
3.0174
TPSA
53.6000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HMKHTZJLQYRQSJ-UHFFFAOYSA-N
SMILES
C=CCNc1ncnc2c1[nH]c1ccc(C)cc12
Aliases
BDBM40342 (preferred) 8-methyl-N-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-amine (source_name) BDBM40342 (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:BDBM40342 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40342 Open - 10.7270/Q2BC3WZZ
PubChem CID664196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCNc1ncnc2c1[nH]c1ccc(C)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002009/BDB002009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002009/BDB002009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002009/BDB002009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002009/BDB002009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002009/BDB002009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40342 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1