UCSF

ZINC20230306

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2008 33 Yes

Popular Name: ethyl 6-{4-[(4-chloroanilino)carbonyl]piperazino}-5-cyano-2-(trifluoromethyl)nicotinate ethyl 6-{4-[(4-chloroanilino)car…

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) 4.25 10.2 -15.38 1 8 0 99 481.862 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 310 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 300 0.28 Binding ≤ 1μM
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 300 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ADP signalling through P2Y purinoceptor 12
G alpha (i) signalling events
P2Y receptors

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

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