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BDBM50095952

E3L045630
Internal ID: BDB045630
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB045630/BDB045630.sdf
Basic Properties
Compound ID
E3L045630
Internal ID
BDB045630
Molecular formula
C19H18FN7O
Molecular weight
379.399000
Exact mass
379.155686
XLogP
1.9574
TPSA
123.7200
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
OHNNRNYUHNGDNO-LSDHHAIUSA-N
SMILES
N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
Aliases
BDBM50095952 (preferred) 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (source_name) BDBM50095952 (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:BDBM50095952 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50095952 Open - 10.1016/j.bmc.2015.05.034 PMID: 26071372
PubChem CID59292007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045630/BDB045630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045630/BDB045630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045630/BDB045630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045630/BDB045630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045630/BDB045630.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:BDBM50095952 IC50 >1000 nM Moderate DOI: 10.1016/j.bmc.2015.05.034
PMID: 26071372 		1