UCSF

ZINC53298820

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 27 Yes

Popular Name: 2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]benzoic 2-[2-[(4-chlorophenyl)sulfonylam…

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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) 5.03 9.04 -59.95 1 6 -1 96 402.835 6 ↓
Mid Mid (pH 6-8) 5.03 9.12 -119.1 0 6 -2 98 401.827 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 316 0.34 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 251 0.34 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1995 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 316.227766 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 251.188643 0.34 Binding ≤ 1μM
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 316.227766 0.34 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 251.188643 0.34 Binding ≤ 10μM
CCR2_MOUSE P51683 C-C Chemokine Receptor Type 2, Mouse 1995.26231 0.30 Functional ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 398.107171 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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