UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16524124
16524124
39379065
39379065

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Popular Name: 3-{[3-(trifluoromethyl)phenyl]imino}-1,3-dihydro-2H-indol-2-one 3-{[3-(trifluoromethyl)phenyl]im…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GALR3-1-E Galanin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 596 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) 4.11 6.15 -7.94 1 3 0 45 290.244 2 ↓
Ref Reference (pH 7) 4.11 5.88 -10.87 1 3 0 45 290.244 2 ↓
Hi High (pH 8-9.5) 4.57 3.9 -48.4 0 3 -1 48 289.236 2 ↓

Analogs

39244251
39244251

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Popular Name: DNC006762 DNC006762

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GALR3-1-E Galanin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.47 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) 3.92 5.37 -8.91 1 3 0 45 256.692 1 ↓
Hi High (pH 8-9.5) 4.37 3.39 -46.35 0 3 -1 48 255.684 1 ↓
Hi High (pH 8-9.5) 4.37 3.9 -42.68 0 3 -1 48 255.684 1 ↓

Analogs

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Popular Name: HT-2157 HT-2157

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.37 Binding ≤ 10μM
GALR3-1-E Galanin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.40 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) 5.45 11.41 -12.04 0 3 0 34 366.342 3 ↓
Ref Reference (pH 7) 5.45 11.61 -8.99 0 3 0 34 366.342 3 ↓

Analogs

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Popular Name: 1-allyl-3-[(3,4-dichlorophenyl)imino]-1,3-dihydro-2H-indol-2-one 1-allyl-3-[(3,4-dichlorophenyl)i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GALR3-1-E Galanin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 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) 5.24 9.61 -7.56 0 3 0 34 331.202 3 ↓

Analogs

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Popular Name: DNC006763 DNC006763

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GALR3-1-E Galanin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 437 0.47 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) 4.50 5.87 -12.46 1 3 0 45 291.137 1 ↓
Hi High (pH 8-9.5) 4.96 3.9 -50.34 0 3 -1 48 290.129 1 ↓

Parameters Provided:

annotation.name = GALR3_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'GALR3\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=GALR3_HUMAN&filter.purchasability=purchasable

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