BDBM197311 SAMPL5, OA-G1
SMILES: [O-]C(=O)CCCC#N
InChI Key: InChIKey=YXBVMSQDRLXPQV-UHFFFAOYSA-M
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
BDBM197309![]() (SAMPL5, OAMe | SAMPL5, TEMOA) | BDBM197311![]() (SAMPL5, OA-G1) | PC cid PC sid UniChem | Purchase PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 1.44E+5 | n/a | n/a | n/a | 11.5 | 4.85 |
Assay Description The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp... | J Comput Aided Mol Des (2016) | ||||||||||||
University of California San Diego | More data for this Ligand-Target Pair | ||||||||||||
BDBM197287![]() (SAMPL4, OA) | BDBM197311![]() (SAMPL5, OA-G1) | PC cid PC sid UniChem | Purchase PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 2.00E+5 | n/a | n/a | n/a | 11.5 | 4.85 |
Assay Description The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp... | J Comput Aided Mol Des (2016) | ||||||||||||
University of California San Diego | More data for this Ligand-Target Pair |
Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|
BDBM197287![]() | BDBM197311![]() | PC cid PC sid | PC cid PC sid | -5.04 | n/a | n/a | 3.70 | 11.3 | 24.9 | |
University of California San Diego | J Comput Aided Mol Des (2016) | |||||||||
BDBM197309![]() | BDBM197311![]() | PC cid PC sid | PC cid PC sid | -5.23 | n/a | n/a | 3.84 | 11.3 | 24.9 | |
University of California San Diego | J Comput Aided Mol Des (2016) |