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BDBM28123

E3L001167
Internal ID: BDB001167
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB001167/BDB001167.sdf
Basic Properties
Compound ID
E3L001167
Internal ID
BDB001167
Molecular formula
C28H29ClN6O3S
Molecular weight
565.099000
Exact mass
564.171037
XLogP
5.4979
TPSA
97.4600
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
QSENMPAGYMUVDE-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
Aliases
BDBM28123 (preferred) 4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile (source_name) BDBM28123 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28123 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28123 Open - 10.1016/s0960-894x(03)00640-1 PMID: 12941327
PubChem CID10303277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001167/BDB001167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001167/BDB001167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001167/BDB001167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001167/BDB001167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001167/BDB001167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM28123 IC50 8 nM Very high DOI: 10.1016/s0960-894x(03)00640-1
PMID: 12941327 		1