UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-(4-methylpiperazin-1-yl)benzenecarbohydroxa 6-bromo-2-[(4-but-2-ynoxyphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 25 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 25 0.31 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 25 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) 3.51 8.14 -69.31 3 9 1 104 552.471 7 ↓
Hi High (pH 8-9.5) 3.51 6.99 -75.33 1 9 -1 105 550.455 7 ↓
Mid Mid (pH 6-8) 3.51 9.36 -112.57 2 9 0 106 551.463 7 ↓

Analogs

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Popular Name: 2-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-4-fluoro-benzenesulfonamide 2-chloro-N-[2-(4-ethylpiperazin-…

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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) 3.80 6.89 -40.72 2 5 1 54 398.911 5 ↓

Analogs

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Popular Name: 2,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide 2,4-dimethyl-N-[2-(4-methylpiper…

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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) 4.35 8.47 -53.36 2 5 1 54 428.5 5 ↓

Analogs

68038652
68038652

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Popular Name: N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-fluoro-benzenesulfonamide N-[5-chloro-2-(4-ethylpiperazin-…

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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) 3.82 7.12 -48.62 2 5 1 54 398.911 5 ↓

Analogs

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Popular Name: 4-chloro-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-nitro-benzenesulfonamide 4-chloro-N-[5-chloro-2-(4-ethylp…

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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) 4.24 9.52 -52.78 1 8 0 102 459.355 6 ↓

Analogs

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Popular Name: 3-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 3-[[5-chloro-2-(4-methylpiperazi…

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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) 3.19 6.09 -85.76 2 7 0 94 409.895 5 ↓

Analogs

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Popular Name: 3-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]-4-methoxy-benzoic 3-[[5-chloro-2-(4-methylpiperazi…

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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) 3.20 5.92 -93.51 2 8 0 103 439.921 6 ↓

Analogs

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Popular Name: 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]-2-fluoro-benzoic 5-[[5-chloro-2-(4-methylpiperazi…

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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) 2.97 6.12 -72.11 2 7 0 94 427.885 5 ↓

Analogs

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Popular Name: 4-chloro-3-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 4-chloro-3-[[2-(4-methylpiperazi…

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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) 3.17 5.76 -79 2 7 0 94 409.895 5 ↓

Analogs

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Popular Name: 2-chloro-5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 2-chloro-5-[[2-(4-methylpiperazi…

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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) 2.83 5.97 -68.01 2 7 0 94 409.895 5 ↓

Analogs

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Popular Name: 2,4-dichloro-5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 2,4-dichloro-5-[[2-(4-methylpipe…

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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) 3.43 6.18 -78.09 2 7 0 94 444.34 5 ↓

Analogs

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Popular Name: 3-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 3-[[2-(4-methylpiperazin-1-yl)ph…

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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) 2.54 5.56 -81.49 2 7 0 94 375.45 5 ↓

Analogs

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Popular Name: (E)-3-[3,4-dimethoxy-5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic (E)-3-[3,4-dimethoxy-5-[[2-(4-me…

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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) 2.39 6.24 -84.27 2 9 0 112 461.54 8 ↓

Analogs

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Popular Name: 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 4-methoxy-3-[[2-(4-methylpiperaz…

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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) 2.55 5.11 -71.41 2 8 0 103 405.476 6 ↓

Analogs

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Popular Name: 2-bromo-5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 2-bromo-5-[[2-(4-methylpiperazin…

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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) 2.96 6.06 -67.21 2 7 0 94 454.346 5 ↓

Analogs

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Popular Name: 2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 2-methyl-5-[[2-(4-methylpiperazi…

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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) 2.60 6.09 -69.41 2 7 0 94 389.477 5 ↓

Analogs

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Popular Name: 2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 2-fluoro-5-[[2-(4-methylpiperazi…

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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) 2.31 5.6 -70.81 2 7 0 94 393.44 5 ↓

Analogs

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Popular Name: 4-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 4-[[2-(4-methylpiperazin-1-yl)ph…

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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) 2.56 5.58 -72.98 2 7 0 94 375.45 5 ↓

Analogs

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Popular Name: (E)-3-[4-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic (E)-3-[4-[[2-(4-methylpiperazin-…

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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) 2.62 6.8 -77.49 2 7 0 94 401.488 6 ↓

Analogs

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Popular Name: 3-[4-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]phenyl]propanoic 3-[4-[[2-(4-methylpiperazin-1-yl…

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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) 2.59 7.19 -75.27 2 7 0 94 403.504 7 ↓

Analogs

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Popular Name: 2-hydroxy-5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfamoyl]benzoic 2-hydroxy-5-[[2-(4-methylpiperaz…

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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) 2.56 3.64 -70.54 3 8 0 114 391.449 5 ↓

Parameters Provided:

ring.id = 8479
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 = 8479 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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