UCSF

ZINC64548374

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 34 No

Popular Name: 1-[[[(1Z)-1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-pyrazol-4-ylidene]ethyl]amino]carbamothioyl]-3,4- 1-[[[(1Z)-1-[1-(3,4-dimethylphen…

Find On: PubMed — Wikipedia — Google

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) 4.80 13.49 -61.81 2 8 -1 102 476.582 6 ↓
Hi High (pH 8-9.5) 4.85 14 -109.33 1 8 -2 103 475.574 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TPOR-1-E Thrombopoietin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 64 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TPOR_HUMAN P40238 Thrombopoietin Receptor, Human 64 0.30 Binding ≤ 1μM
TPOR_HUMAN P40238 Thrombopoietin Receptor, Human 64 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Platelet Aggregation (Plug Formation)

Rings

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

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