UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

59745618
59745618
3630804
3630804
967340
967340

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Popular Name: 3-(1-isoquinolyl)aniline 3-(1-isoquinolyl)aniline

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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) 2.78 6.2 -7.78 2 2 0 39 220.275 1 ↓
Lo Low (pH 4.5-6) 2.78 6.61 -26.45 3 2 1 40 221.283 1 ↓

Analogs

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Popular Name: 2-(1-isoquinolyl)aniline 2-(1-isoquinolyl)aniline

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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) 3.16 6.57 -6.39 2 2 0 39 220.275 1 ↓
Lo Low (pH 4.5-6) 3.16 6.71 -26.01 3 2 1 40 221.283 1 ↓

Analogs

31997548
31997548
2173252
2173252

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Popular Name: 4-(1-isoquinolyl)benzoic 4-(1-isoquinolyl)benzoic

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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) 3.63 8.89 -50.9 0 3 -1 53 248.261 2 ↓
Lo Low (pH 4.5-6) 3.63 9.3 -60.35 1 3 0 54 249.269 2 ↓

Analogs

31997544
31997544
2563821
2563821

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Popular Name: 3-(isoquinolin-1-yl)benzoic acid 3-(isoquinolin-1-yl)benzoic acid

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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) 3.61 8.88 -57.53 0 3 -1 53 248.261 2 ↓
Lo Low (pH 4.5-6) 3.61 9.29 -53.44 1 3 0 54 249.269 2 ↓

Analogs

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Popular Name: 2-[[1-(2-chlorophenyl)isoquinoline-3-carbonyl]-[(1R)-1-methylpropyl]amino]ethylammonium 2-[[1-(2-chlorophenyl)isoquinoli…

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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) 4.26 -1.1 -46.5 3 4 1 60 382.915 6 ↓

Analogs

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Popular Name: 1-(2-iodanylphenyl)-N-methyl-N-[(1R)-1-methylpropyl]isoquinoline-3-carboxamide 1-(2-iodanylphenyl)-N-methyl-N-[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPOA-1-E Translocator Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPOA_HUMAN P30536 Translocator Protein, Human 620 0.35 Binding ≤ 1μM
TSPOA_HUMAN P30536 Translocator Protein, Human 620 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) 5.86 12.93 -9.67 0 3 0 33 444.316 4 ↓

Analogs

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Popular Name: 1-(2-iodanylphenyl)-N-methyl-N-[(1S)-1-methylpropyl]isoquinoline-3-carboxamide 1-(2-iodanylphenyl)-N-methyl-N-[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPOA-1-E Translocator Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPOA_HUMAN P30536 Translocator Protein, Human 620 0.35 Binding ≤ 1μM
TSPOA_HUMAN P30536 Translocator Protein, Human 620 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) 5.86 12.93 -9.71 0 3 0 33 444.316 4 ↓

Parameters Provided:

ring.id = 23175
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 = 23175 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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