UCSF

ZINC00602832

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 30 Yes

Popular Name: 2-(6-aminobenzothiazol-2-yl)sulfanyl-N-[1-[(3,4-dichlorophenyl)methyl]-4-piperidyl]-acetamide 2-(6-aminobenzothiazol-2-yl)sulf…

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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) 4.35 -5.15 -57.01 4 5 1 72 482.482 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR1-1-E C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.27 Binding ≤ 10μM
CCR3-1-E C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR3_HUMAN P51677 C-C Chemokine Receptor Type 3, Human 2.3 0.40 Binding ≤ 1μM
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 1900 0.27 Binding ≤ 10μM
CCR3_HUMAN P51677 C-C Chemokine Receptor Type 3, Human 2.3 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Chemokine receptors bind chemokines
G alpha (i) signalling events

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

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