UCSF

ZINC49937589

Substance Information

In ZINC since Heavy atoms Benign functionality
October 13th, 2010 42 No

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -5.08 -5.68 -521.91 6 23 -5 372 664.283 11
Mid Mid (pH 6-8) -5.08 -4.53 -700.59 5 23 -6 375 663.275 11
Lo Low (pH 4.5-6) -5.08 -7.86 -207.87 8 23 -3 367 666.299 11

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.30 Binding ≤ 10μM
ITPR2-1-E Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.30 Binding ≤ 10μM
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.30 Binding ≤ 10μM
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.29 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITPR1_RAT P29994 Inositol 1,4,5-trisphosphate Receptor Type 1, Rat 0.55 0.31 Binding ≤ 1μM
ITPR2_RAT P29995 Inositol 1,4,5-trisphosphate Receptor Type 2, Rat 0.55 0.31 Binding ≤ 1μM
ITPR3_RAT Q63269 Inositol 1,4,5-trisphosphate Receptor Type 3, Rat 0.55 0.31 Binding ≤ 1μM
ITPR1_RAT P29994 Inositol 1,4,5-trisphosphate Receptor Type 1, Rat 0.55 0.31 Binding ≤ 10μM
ITPR2_RAT P29995 Inositol 1,4,5-trisphosphate Receptor Type 2, Rat 0.55 0.31 Binding ≤ 10μM
ITPR3_RAT Q63269 Inositol 1,4,5-trisphosphate Receptor Type 3, Rat 0.55 0.31 Binding ≤ 10μM
ITPR1_RAT P29994 Inositol 1,4,5-trisphosphate Receptor Type 1, Rat 1.5 0.29 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 9.2 0.27 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.