UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(4-bromo-2-methyl-9,10-dioxo-1-anthryl)-N-phenyl-acetamide N-(4-bromo-2-methyl-9,10-dioxo-1…

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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) 5.92 13.07 -12.52 0 4 0 54 434.289 2 ↓

Analogs

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Popular Name: 1-amino-9,10-dioxo-4-[3-(trifluoromethyl)anilino]anthracene-2-sulfonic 1-amino-9,10-dioxo-4-[3-(trifluo…

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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) 2.84 5.65 -42.68 3 7 -1 129 461.397 4 ↓

Analogs

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Popular Name: 1-amino-4-(3-ethylanilino)-9,10-dioxo-anthracene-2-sulfonic 1-amino-4-(3-ethylanilino)-9,10-…

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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) 2.86 5.95 -45.48 3 7 -1 129 421.454 4 ↓

Analogs

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Popular Name: 1-amino-4-(3-bromoanilino)-9,10-dioxo-anthracene-2-sulfonic 1-amino-4-(3-bromoanilino)-9,10-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX2_RAT P49653 P2X Purinoceptor 2, Rat 1000 0.29 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) 2.75 5.27 -43.02 3 7 -1 129 472.296 3 ↓

Analogs

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Popular Name: 1-amino-4-(3,5-difluoroanilino)-9,10-dioxo-anthracene-2-sulfonic 1-amino-4-(3,5-difluoroanilino)-…

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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) 2.22 4.77 -43 3 7 -1 129 429.38 3 ↓

Analogs

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Popular Name: 5-[(4-amino-9,10-dioxo-3-sulfo-1-anthryl)amino]-2-hydroxy-benzoic 5-[(4-amino-9,10-dioxo-3-sulfo-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX2_RAT P49653 P2X Purinoceptor 2, Rat 1000 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) 1.88 3.24 -100.83 4 10 -2 190 452.4 4 ↓

Analogs

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Popular Name: 1-amino-4-(3-fluoroanilino)-9,10-dioxo-anthracene-2-sulfonic 1-amino-4-(3-fluoroanilino)-9,10…

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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) 2.11 4.71 -43.11 3 7 -1 129 411.39 3 ↓

Analogs

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Popular Name: 1-amino-4-(3,5-dimethoxyanilino)-9,10-dioxo-anthracene-2-sulfonic 1-amino-4-(3,5-dimethoxyanilino)…

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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) 2.01 3.12 -49.01 3 9 -1 148 453.452 5 ↓

Analogs

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Popular Name: 4-anilino-9,10-dioxo-anthracene-2-sulfonic 4-anilino-9,10-dioxo-anthracene-…

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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 6.07 -47.44 1 6 -1 103 378.385 3 ↓

Analogs

31361881
31361881

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Popular Name: 1-amino-9,10-dioxo-4-(4-sulfoanilino)anthracene-2-sulfonic 1-amino-9,10-dioxo-4-(4-sulfoani…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 3430 0.24 Binding ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 3130 0.24 Binding ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5NTD_RAT P21588 5'-nucleotidase, Rat 3430 0.24 Binding ≤ 10μM
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 3130 0.24 Binding ≤ 10μM
P2RX2_RAT P49653 P2X Purinoceptor 2, Rat 1000 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) -1.04 0.72 -97.67 3 10 -2 187 472.456 4 ↓

Analogs

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Popular Name: 1-amino-4-(2-hydroxyanilino)-9,10-dioxo-anthracene-2-sulfonic 1-amino-4-(2-hydroxyanilino)-9,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 1840 0.28 Binding ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.24 Binding ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5NTD_RAT P21588 5'-nucleotidase, Rat 1840 0.28 Binding ≤ 10μM
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 10000 0.24 Binding ≤ 10μM
P2RX2_RAT P49653 P2X Purinoceptor 2, Rat 1000 0.29 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) 1.70 1.91 -46.58 4 8 -1 150 409.399 3 ↓

Parameters Provided:

ring.id = 197151
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 = 197151 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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