UCSF

ZINC64532068

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 30 Yes

Popular Name: 6-chloro-5-[1-[(3R)-1-isopropyl-3-piperidyl]pyrrolo[2,3-b]pyridin-3-yl]sulfonyl-imidazo[2,1-b]thiazo 6-chloro-5-[1-[(3R)-1-isopropyl-…

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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) 3.38 10.27 -48.98 1 7 1 74 465.024 4 ↓
Hi High (pH 8-9.5) 3.38 8.05 -16.64 0 7 0 73 464.016 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 1.69824365 0.41 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 1.69824365 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Serotonin receptors

Rings

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