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Nms-P118

E3L005996
Internal ID: BDB005996
Activity data available Local docking-ready structure
Dock with O14965 Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005996/BDB005996.sdf
Basic Properties
Compound ID
E3L005996
Internal ID
BDB005996
Molecular formula
C20H24F3N3O2
Molecular weight
395.425000
Exact mass
395.182062
XLogP
2.9227
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 8.60000000 nM
7 activity record(s) imported
InChIKey
ARYVAQSYRLZVQD-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
Aliases
BDBM138348 (preferred) Nms-P118 (source_name) BDBM138348 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM138348 medium
; target=Aurora kinase A
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM138348 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM138348 Open - 10.1021/acs.jmedchem.5b00680; 10.7270/Q2Z03D7J; 10.7270/Q2TM7GRK; 10.1021/acs.jmedchem.1c00735 PMID: 26222319; 34570508; 38776379; 34404206
PubChem CID49843531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005996/BDB005996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005996/BDB005996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005996/BDB005996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005996/BDB005996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005996/BDB005996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM138348 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138348 IC50 79 nM High DOI: 10.7270/Q2Z03D7J
PMID: 34570508 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138348 IC50 40 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138348 IC50 8.6 nM Very high DOI: 10.7270/Q2TM7GRK
PMID: 38776379 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138348 Kd 8.6 nM Very high DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138348 Kd <30 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM138348 Kd 9 nM Very high DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1