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BDBM50391643

E3L054940
Internal ID: BDB054940
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB054940/BDB054940.sdf
Basic Properties
Compound ID
E3L054940
Internal ID
BDB054940
Molecular formula
C25H25Cl2N5O4S
Molecular weight
562.479000
Exact mass
561.100431
XLogP
5.2134
TPSA
115.2100
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UVBKNBPCVRBUTF-UHFFFAOYSA-N
SMILES
CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O
Aliases
BDBM50391643 (preferred) N-(2-(4-((3-Chloro-4-(3-chlorophenoxy)phenyl)amino)-5H-pyrrolo(3,2-d)pyrimidin-5-yl)ethyl)-2-methyl-2-(methylsulfonyl)propanamide (source_name) BDBM50391643 (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:BDBM50391643 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391643 Open - 10.1016/j.bmc.2012.08.002 PMID: 22980219
PubChem CID57496699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054940/BDB054940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054940/BDB054940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054940/BDB054940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054940/BDB054940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054940/BDB054940.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:BDBM50391643 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2012.08.002
PMID: 22980219 		1