UCSF

ZINC18193448

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2008 20 No

Popular Name: TIOTIDINE TIOTIDINE

Find On: PubMed — Wikipedia — Google

CAS Number: 69014-14-8

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) 0.78 7.85 -11.69 6 8 0 138 312.428 8 ↓
Mid Mid (pH 6-8) -0.09 7.29 -38.53 7 8 1 137 313.436 9 ↓
Lo Low (pH 4.5-6) -0.09 7.42 -44.12 7 8 1 137 313.436 9 ↓
Lo Low (pH 4.5-6) -0.09 6.96 -44.8 7 8 1 137 313.436 9 ↓
Lo Low (pH 4.5-6) -0.09 8.01 -44.29 7 8 1 137 313.436 9 ↓
Lo Low (pH 4.5-6) -0.09 6.28 -37.73 7 8 1 137 313.436 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH2_CAVPO P47747 Histamine H2 Receptor, Guinea Pig 31.6227766 0.53 Binding ≤ 1μM
HRH2_CAVPO P47747 Histamine H2 Receptor, Guinea Pig 31.6227766 0.53 Binding ≤ 10μM

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

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