UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4-chlorophenyl)-(4-ethoxyphenyl)sulfonyl-amino]-N-[(2-hydroxyphenyl)methyleneamino]acetamide 2-[(4-chlorophenyl)-(4-ethoxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.33 Functional ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 15 0.33 Functional ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 650 0.26 Functional ≤ 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) 5.07 6.93 -25.57 2 8 0 108 487.965 9 ↓
Hi High (pH 8-9.5) 5.07 7.69 -73.6 1 8 -1 111 486.957 9 ↓

Analogs

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Popular Name: 2-[(4-ethoxyphenyl)sulfonyl-(p-tolyl)amino]-N-[(2-hydroxyphenyl)methyleneamino]acetamide 2-[(4-ethoxyphenyl)sulfonyl-(p-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.31 Functional ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3215 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 60 0.31 Functional ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 3215 0.23 Functional ≤ 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) 4.84 7.08 -26.49 2 8 0 108 467.547 9 ↓
Hi High (pH 8-9.5) 4.84 7.86 -76.06 1 8 -1 111 466.539 9 ↓

Analogs

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Popular Name: N-[(2-aminophenyl)methyleneamino]-2-[(4-ethoxyphenyl)sulfonyl-(p-tolyl)amino]acetamide N-[(2-aminophenyl)methyleneamino…

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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) 4.34 8.03 -22.73 3 8 0 114 466.563 9 ↓

Analogs

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Popular Name: N-[(2-acetamidophenyl)methyleneamino]-2-[(4-ethoxyphenyl)sulfonyl-(p-tolyl)amino]acetamide N-[(2-acetamidophenyl)methylenea…

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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) 4.07 9.21 -25.82 2 9 0 117 508.6 10 ↓

Analogs

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Popular Name: N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-[(4-ethoxyphenyl)sulfonyl-(p-tolyl)amino]acetamide N-[1-(2,4-dihydroxyphenyl)ethyli…

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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) 4.25 4.81 -28.25 3 9 0 129 497.573 9 ↓
Hi High (pH 8-9.5) 4.25 5.59 -79.35 2 9 -1 131 496.565 9 ↓

Analogs

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Popular Name: 4-ethoxy-N-(2-oxo-2-{2-[3-(trifluoromethyl)benzylidene]hydrazino}ethyl)-N-phenylbenzenesulfonamide 4-ethoxy-N-(2-oxo-2-{2-[3-(trifl…

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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) 5.33 -1.46 -22.28 1 7 0 88 505.518 10 ↓

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-N-(2-oxo-2-{2-[2-(trifluoromethyl)benzylidene]hydrazino}ethyl)benzenesulfonamide N-(2,3-dimethylphenyl)-N-(2-oxo-…

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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) 5.67 -0.64 -30.32 1 6 0 78 489.519 8 ↓

Analogs

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Popular Name: N-(4-chlorophenyl)-4-methoxy-N-(2-oxo-2-{2-[2-(trifluoromethyl)benzylidene]hydrazino}ethyl)benzenesulfonamide N-(4-chlorophenyl)-4-methoxy-N-(…

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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) 5.60 -1.59 -27.67 1 7 0 88 525.936 9 ↓

Analogs

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Popular Name: 4-[(E)-[[2-(N-besyl-2,3-dimethyl-anilino)acetyl]hydrazono]methyl]benzoate 4-[(E)-[[2-(N-besyl-2,3-dimethyl…

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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) 4.73 10.28 -73.06 1 8 -1 119 464.523 8 ↓

Analogs

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Popular Name: N-{2-[2-(2-bromobenzylidene)hydrazino]-2-oxoethyl}-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide N-{2-[2-(2-bromobenzylidene)hydr…

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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) 5.24 -2.74 -16.13 1 7 0 88 516.417 8 ↓

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-N-[2-(2-{4-nitrobenzylidene}hydrazino)-2-oxoethyl]benzenesulfonamide N-(2,3-dimethylphenyl)-N-[2-(2-{…

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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) 4.78 -2.33 -28.74 1 9 0 124 466.519 8 ↓

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-N-{2-[2-(2-fluorobenzylidene)hydrazino]-2-oxoethyl}benzenesulfonamide N-(2,3-dimethylphenyl)-N-{2-[2-(…

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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) 4.94 -2.13 -29.81 1 6 0 78 439.512 7 ↓

Analogs

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Popular Name: N-{2-[2-(3-bromobenzylidene)hydrazino]-2-oxoethyl}-N-(2,3-dimethylphenyl)benzenesulfonamide N-{2-[2-(3-bromobenzylidene)hydr…

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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) 5.61 -3.6 -27.09 1 6 0 78 500.418 7 ↓

Analogs

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Popular Name: N-{2-[2-(2-chloro-6-fluorobenzylidene)hydrazino]-2-oxoethyl}-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide N-{2-[2-(2-chloro-6-fluorobenzyl…

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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) 6.27 -0.88 -25.72 1 6 0 78 548.345 8 ↓

Analogs

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Popular Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-{3-nitro-4-methoxybenzylidene}hydrazino)-2-oxoethyl]benzenesulfonamide N-[2-chloro-5-(trifluoromethyl)p…

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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) 5.47 -0.44 -26.55 1 10 0 133 570.933 10 ↓

Analogs

33717355
33717355

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Popular Name: N-[2-(2-{2-chloro-5-nitrobenzylidene}hydrazino)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide N-[2-(2-{2-chloro-5-nitrobenzyli…

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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) 5.02 -2.98 -23.89 1 10 0 133 516.963 10 ↓

Analogs

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Popular Name: N-{2-[2-(2-chloro-6-fluorobenzylidene)hydrazino]-2-oxoethyl}-N-(4-chlorophenyl)-4-methoxybenzenesulfonamide N-{2-[2-(2-chloro-6-fluorobenzyl…

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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) 5.50 -3.12 -23.69 1 7 0 88 510.374 8 ↓

Analogs

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Popular Name: methyl [3-(2-{[2,3-dimethyl(phenylsulfonyl)anilino]acetyl}carbohydrazonoyl)phenoxy]acetate methyl [3-(2-{[2,3-dimethyl(phen…

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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) 4.72 -1.65 -29.06 1 9 0 114 509.584 11 ↓

Parameters Provided:

ring.id = 223690
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 = 223690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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