Reaction Details  Report a problem with these data
Cell Reactant:
BDBM197280
Syringe Reactant:
BDBM64452
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
2016-10-23
ΔG°:
-29.7000±0.0000 (kJ/mole)
pH:
7.4000±0.0000
Log10Kb:
4
Temperature:
298.0000±0.0000 (K)
Citation
 Muddana, HS; Varnado, CD; Bielawski, CW; Urbach, AR; Isaacs, L; Geballe, MT; Gilson, MK Blind prediction of host-guest binding affinities: a new SAMPL3 challenge. J Comput Aided Mol Des 26:475-87 (2012) [PubMed]  Article
Cell React
Name:
BDBM197280
Synonyms:
SAMPL3, H1
Type:
Molecular Host
Emp. Form.:
TBD
Mol. Mass.:
TBD
SMILES:
TBD
Structure:
Search PDB for entries with ligand similarity:
Syringe React
Name:
BDBM64452
Synonyms:
2-(diethylamino)ethyl 4-azanylbenzoate hydrochloride | MLS001304095 | cid_5795 | SMR000718771 | 2-(diethylamino)ethyl 4-aminobenzoate hydrochloride | 4-aminobenzoic acid 2-(diethylamino)ethyl ester hydrochloride | Procaine | Anuject | Geriocaine | Gerokit | Hewedolor-Procain | SAMPL3, G2
Type:
Small organic molecule
Emp. Form.:
TBD
Mol. Mass.:
TBD
SMILES:
TBD
Structure:
Search PDB for entries with ligand similarity: