UCSF

ZINC53314275

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 29 Yes

Popular Name: 2-[4-chloro-2-[(3,4-dichlorophenyl)sulfonylamino]phenoxy]benzoic 2-[4-chloro-2-[(3,4-dichlorophen…

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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) 6.29 10.1 -112.42 0 6 -2 98 470.717 6 ↓
Mid Mid (pH 6-8) 6.29 10.01 -56.2 1 6 -1 96 471.725 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 7943 0.25 Binding ≤ 10μM
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.31 Functional ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 631 0.30 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4169 0.26 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.24 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.16227766 0.41 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.16227766 0.41 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 7943.28235 0.25 Binding ≤ 10μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 398.107171 0.31 Functional ≤ 10μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 630.957344 0.30 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 4168.69383 0.26 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 10000 0.24 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Beta defensins
Binding and entry of HIV virion
Chemokine receptors bind chemokines
CYP2E1 reactions
G alpha (i) signalling events
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Voltage gated Potassium channels
Xenobiotics

Rings

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

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