UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 0.93 5.58 -14.28 1 7 0 79 361.442 6 ↓
Mid Mid (pH 6-8) 0.93 5.89 -13.58 1 7 0 79 361.442 6 ↓

Analogs

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Popular Name: 3-(2-cyclohexen-1-ylethylamino)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-(2-cyclohexen-1-ylethylamino)-…

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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) 0.48 5.78 -53.15 2 5 0 54 304.414 4 ↓
Mid Mid (pH 6-8) 0.48 3.69 -7.56 1 5 0 53 303.406 4 ↓
Mid Mid (pH 6-8) 0.48 6.08 -54.34 2 5 0 54 304.414 4 ↓

Analogs

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Popular Name: 3-[[2-[[(1S)-2,2-difluoro-1-(5-methyl-2-furyl)but-3-enyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-h 3-[[2-[[(1S)-2,2-difluoro-1-(5-m…

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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 9 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 9 0.35 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 9 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) 2.13 5.05 -21.25 2 8 0 112 445.422 7 ↓
Mid Mid (pH 6-8) 2.13 4.89 -20.97 2 8 0 112 445.422 7 ↓

Parameters Provided:

ring.id = 581596
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 = 581596 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581596&filter.purchasability=annotated

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