UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(4Z)-2,3-dihydroxy-4-phenylimino-cyclobut-2-en-1-ylidene]amino]-3-hydroxy-benzoic 4-[[(4Z)-2,3-dihydroxy-4-phenyli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 3100 0.32 Binding ≤ 10μM

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) 3.77 0.39 -58.14 3 7 -1 126 323.284 3 ↓
Hi High (pH 8-9.5) 3.77 1.31 -95.87 2 7 -2 128 322.276 3 ↓
Hi High (pH 8-9.5) 3.77 1.3 -98.55 2 7 -2 128 322.276 3 ↓

Analogs

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Popular Name: 3-[[(4Z)-2,3-dihydroxy-4-phenylimino-cyclobut-2-en-1-ylidene]amino]-2-hydroxy-benzoic 3-[[(4Z)-2,3-dihydroxy-4-phenyli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 1000 0.35 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 1000 0.35 Binding ≤ 10μM

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) 3.83 1.28 -64.36 3 7 -1 126 323.284 3 ↓
Hi High (pH 8-9.5) 3.83 2.2 -99.43 2 7 -2 128 322.276 3 ↓
Hi High (pH 8-9.5) 3.83 2.21 -99.85 2 7 -2 128 322.276 3 ↓

Analogs

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Popular Name: (4Z)-2-hydroxy-3-(4-nitroanilino)-4-phenylimino-cyclobut-2-en-1-one (4Z)-2-hydroxy-3-(4-nitroanilino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 8600 0.31 Binding ≤ 10μM

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) 4.11 3.53 -14.46 2 7 0 111 309.281 3 ↓
Hi High (pH 8-9.5) 4.11 4.31 -33.2 1 7 -1 114 308.273 3 ↓
Hi High (pH 8-9.5) 4.11 4.3 -35 1 7 -1 114 308.273 3 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 53 0.41 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 53 0.41 Binding ≤ 10μM

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) 4.09 1.4 -21.01 3 7 0 112 338.319 4 ↓
Hi High (pH 8-9.5) 4.09 2.4 -66.49 2 7 -1 115 337.311 4 ↓
Hi High (pH 8-9.5) 4.09 3.19 -120.41 1 7 -2 117 336.303 4 ↓

Analogs

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Popular Name: 3-[[(4Z)-2,3-dihydroxy-4-phenylimino-cyclobut-2-en-1-ylidene]amino]-2-hydroxy-N-methyl-benzamide 3-[[(4Z)-2,3-dihydroxy-4-phenyli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 22 0.43 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 22 0.43 Binding ≤ 10μM

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) 3.58 -0.46 -24.96 4 7 0 115 337.335 3 ↓
Hi High (pH 8-9.5) 3.58 0.32 -47.49 3 7 -1 117 336.327 3 ↓
Hi High (pH 8-9.5) 3.58 0.32 -49.58 3 7 -1 117 336.327 3 ↓

Analogs

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Popular Name: (4Z)-2-hydroxy-3-(2-hydroxy-5-nitro-anilino)-4-phenylimino-cyclobut-2-en-1-one (4Z)-2-hydroxy-3-(2-hydroxy-5-ni…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 56 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 56 0.42 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 56 0.42 Binding ≤ 10μM

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) 3.82 2.62 -36.35 2 8 -1 139 324.272 3 ↓
Mid Mid (pH 6-8) 3.82 1.79 -37.84 3 8 0 136 325.28 3 ↓
Lo Low (pH 4.5-6) 3.82 1 -47.04 4 8 1 133 326.288 3 ↓

Analogs

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Popular Name: 4-hydroxy-3-[[(4Z)-2-hydroxy-3-oxo-4-phenylimino-cyclobuten-1-yl]amino]benzonitrile 4-hydroxy-3-[[(4Z)-2-hydroxy-3-o…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 74 0.43 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 74 0.43 Binding ≤ 10μM

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) 3.62 2.42 -36.92 2 6 -1 116 304.285 2 ↓
Mid Mid (pH 6-8) 3.62 1.46 -20.45 3 6 0 114 305.293 2 ↓
Mid Mid (pH 6-8) 3.62 1.65 -31.14 3 6 0 114 305.293 2 ↓

Analogs

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Popular Name: 3-[[(4Z)-2,3-dihydroxy-4-phenylimino-cyclobut-2-en-1-ylidene]amino]-N-ethyl-2-hydroxy-benzamide 3-[[(4Z)-2,3-dihydroxy-4-phenyli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 65 0.39 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 65 0.39 Binding ≤ 10μM

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) 3.96 0.37 -24.4 4 7 0 115 351.362 4 ↓
Hi High (pH 8-9.5) 3.96 1.15 -48.95 3 7 -1 117 350.354 4 ↓
Hi High (pH 8-9.5) 3.96 1.14 -46.86 3 7 -1 117 350.354 4 ↓

Analogs

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Popular Name: 3-[[(4Z)-2,3-dihydroxy-4-phenylimino-cyclobut-2-en-1-ylidene]amino]-2-hydroxy-benzamide 3-[[(4Z)-2,3-dihydroxy-4-phenyli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 34 0.44 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 34 0.44 Binding ≤ 10μM

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) 3.21 -1.92 -24.82 5 7 0 129 323.308 3 ↓
Hi High (pH 8-9.5) 3.21 -0.04 -118.67 3 7 -2 134 321.292 3 ↓
Hi High (pH 8-9.5) 3.21 -0.03 -120.05 3 7 -2 134 321.292 3 ↓

Analogs

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Popular Name: 2-hydroxy-3-[[3-hydroxy-2-(N-methylanilino)-4-oxo-cyclobut-2-en-1-ylidene]amino]-N,N-dimethyl-benzam 2-hydroxy-3-[[3-hydroxy-2-(N-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7200 0.27 Binding ≤ 10μM

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) -0.62 3.3 -22.57 2 7 0 99 365.389 3 ↓
Ref Reference (pH 7) -0.62 2.48 -22.74 2 7 0 99 365.389 3 ↓
Hi High (pH 8-9.5) -0.62 5.26 -59.85 1 7 -1 102 364.381 3 ↓

Parameters Provided:

ring.id = 68648
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 68648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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