BDBM197280 SAMPL3, H1

SMILES C[C@@]12C3CC4[C@@H]5[C@@H]6N(CN7[C@@H]8[C@@H]9C(CC%10C(=O)N%11Cc%12c(OCC(O)=O)ccc(OCC(O)=O)c%12CN%12C(=O)N(CN9C(=O)N8CN6C(=O)N5CN1C(=O)N1Cc5c(OCC(O)=O)ccc(OCC(O)=O)c5CN(C3=O)[C@]21C)[C@@]%10(C)[C@]%11%12C)C7=O)C4=O

InChI Key InChIKey=RJSVXZHLNDARCZ-UHFFFAOYSA-N

Data  7 ITC

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- ITC Data from BindingDB

Found 7 hits for monomerid = 197280   

HostChemical structure of BindingDB Monomer ID 197280BDBM197280(SAMPL3, H1)
University of California San Diego

GuestChemical structure of BindingDB Monomer ID 50350790BDBM50350790(Bupivacaine | BUPIVACAINE HYDROCHLORIDE | SAMPL3, ...)
ITC DataΔG°: -5.85kcal/mole logk: 1.80E+4
pH: 7.4 T: 24.85°C 
HostChemical structure of BindingDB Monomer ID 197280BDBM197280(SAMPL3, H1)
University of California San Diego

GuestChemical structure of BindingDB Monomer ID 64452BDBM64452(2-(diethylamino)ethyl 4-azanylbenzoate hydrochlori...)
ITC DataΔG°: -7.09kcal/mole logk: 1.50E+5
pH: 7.4 T: 24.85°C 
HostChemical structure of BindingDB Monomer ID 197280BDBM197280(SAMPL3, H1)
University of California San Diego

GuestChemical structure of BindingDB Monomer ID 197281BDBM197281(SAMPL3, G3)
ITC DataΔG°: -6.81kcal/mole logk: 9.00E+4
pH: 7.4 T: 24.85°C 
HostChemical structure of BindingDB Monomer ID 197280BDBM197280(SAMPL3, H1)
University of California San Diego

GuestChemical structure of BindingDB Monomer ID 197282BDBM197282(SAMPL3, G4)
ITC DataΔG°: -4.18kcal/mole logk: 1.10E+3
pH: 7.4 T: 24.85°C 
HostChemical structure of BindingDB Monomer ID 197280BDBM197280(SAMPL3, H1)
University of California San Diego

GuestChemical structure of BindingDB Monomer ID 50017662BDBM50017662(CHEMBL79 | N-(2,6-dimethylphenyl)-N(2),N(2)-diethy...)
ITC DataΔG°: -6.07kcal/mole logk: 2.60E+4
pH: 7.4 T: 24.85°C 
HostChemical structure of BindingDB Monomer ID 197280BDBM197280(SAMPL3, H1)
University of California San Diego

GuestChemical structure of BindingDB Monomer ID 197283BDBM197283(SAMPL3, G6)
ITC DataΔG°: -10.7kcal/mole logk: 6.50E+7
pH: 7.4 T: 24.85°C 
HostChemical structure of BindingDB Monomer ID 197280BDBM197280(SAMPL3, H1)
University of California San Diego

GuestChemical structure of BindingDB Monomer ID 197284BDBM197284(SAMPL3, G7)
ITC DataΔG°: -7.86kcal/mole logk: 5.30E+7
pH: 7.4 T: 24.85°C