UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N1-(5-isoquinolyl)-4-methyl-benzene-1,3-diamine N1-(5-isoquinolyl)-4-methyl-benz…

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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) 3.85 6.04 -6.52 3 3 0 51 249.317 2 ↓
Mid Mid (pH 6-8) 3.85 6.51 -34.59 4 3 1 52 250.325 2 ↓

Analogs

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Popular Name: N5-ethyl-N5-(m-tolyl)isoquinoline-5,8-diamine N5-ethyl-N5-(m-tolyl)isoquinolin…

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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) 4.04 9.16 -34.18 3 3 1 43 278.379 3 ↓
Mid Mid (pH 6-8) 4.04 8.69 -6.6 2 3 0 42 277.371 3 ↓

Analogs

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Popular Name: N1-(5-isoquinolyl)-4-nitro-benzene-1,2-diamine N1-(5-isoquinolyl)-4-nitro-benze…

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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) 3.36 6.26 -10.44 3 6 0 97 280.287 3 ↓
Mid Mid (pH 6-8) 3.36 6.73 -44.61 4 6 1 98 281.295 3 ↓

Analogs

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Popular Name: 5-chloro-2-(5-isoquinolylamino)benzenecarbothioamide 5-chloro-2-(5-isoquinolylamino)b…

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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) 4.40 7.39 -11.99 3 3 0 51 313.813 3 ↓
Mid Mid (pH 6-8) 4.40 7.86 -33.82 4 3 1 52 314.821 3 ↓

Analogs

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Popular Name: 5-chloro-2-(5-isoquinolylamino)benzonitrile 5-chloro-2-(5-isoquinolylamino)b…

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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 8.34 -8.37 1 3 0 49 279.73 2 ↓
Mid Mid (pH 6-8) 4.35 8.81 -37.22 2 3 1 50 280.738 2 ↓

Analogs

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Popular Name: 2-chloro-6-(5-isoquinolylamino)benzenecarbothioamide 2-chloro-6-(5-isoquinolylamino)b…

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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) 4.38 7.25 -14.05 3 3 0 51 313.813 3 ↓
Mid Mid (pH 6-8) 4.38 7.72 -42.6 4 3 1 52 314.821 3 ↓

Analogs

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Popular Name: 2-chloro-6-(5-isoquinolylamino)benzonitrile 2-chloro-6-(5-isoquinolylamino)b…

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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) 4.33 8.21 -9.99 1 3 0 49 279.73 2 ↓
Mid Mid (pH 6-8) 4.33 8.67 -40.1 2 3 1 50 280.738 2 ↓

Analogs

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Popular Name: 2-[(8-amino-5-isoquinolyl)amino]-6-fluoro-benzonitrile 2-[(8-amino-5-isoquinolyl)amino]…

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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) 3.25 6.22 -40.11 4 4 1 76 279.298 2 ↓
Mid Mid (pH 6-8) 3.25 5.76 -11.11 3 4 0 75 278.29 2 ↓

Analogs

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Popular Name: N5-(4-dimethylaminophenyl)isoquinoline-5,8-diamine N5-(4-dimethylaminophenyl)isoqui…

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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) 3.53 6.18 -33.95 4 4 1 55 279.367 3 ↓

Analogs

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Popular Name: 4-chloro-2-(5-isoquinolylamino)benzenecarbothioamide 4-chloro-2-(5-isoquinolylamino)b…

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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) 4.40 7.39 -13.52 3 3 0 51 313.813 3 ↓
Mid Mid (pH 6-8) 4.40 7.86 -34.31 4 3 1 52 314.821 3 ↓

Analogs

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Popular Name: 4-chloro-2-(5-isoquinolylamino)benzonitrile 4-chloro-2-(5-isoquinolylamino)b…

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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 8.32 -7.69 1 3 0 49 279.73 2 ↓
Mid Mid (pH 6-8) 4.35 8.79 -37.23 2 3 1 50 280.738 2 ↓

Analogs

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Popular Name: 3-chloro-4-(5-isoquinolylamino)benzonitrile 3-chloro-4-(5-isoquinolylamino)b…

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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 8.37 -8.25 1 3 0 49 279.73 2 ↓
Mid Mid (pH 6-8) 4.35 8.84 -40.38 2 3 1 50 280.738 2 ↓

Analogs

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Popular Name: 3-chloro-4-(5-isoquinolylamino)benzenecarbothioamide 3-chloro-4-(5-isoquinolylamino)b…

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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) 4.40 7.19 -13.28 3 3 0 51 313.813 3 ↓
Mid Mid (pH 6-8) 4.40 7.66 -45.43 4 3 1 52 314.821 3 ↓

Analogs

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Popular Name: 4-amino-2-(5-isoquinolylamino)benzoic 4-amino-2-(5-isoquinolylamino)be…

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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) 3.09 5.97 -54.37 3 5 -1 91 278.291 3 ↓
Mid Mid (pH 6-8) 3.09 6.43 -63.15 4 5 0 92 279.299 3 ↓

Analogs

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Popular Name: N5-(4-methoxy-3-methyl-phenyl)isoquinoline-5,8-diamine N5-(4-methoxy-3-methyl-phenyl)is…

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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) 3.86 5.82 -35.42 4 4 1 61 280.351 3 ↓
Mid Mid (pH 6-8) 3.86 5.35 -7.48 3 4 0 60 279.343 3 ↓

Analogs

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Popular Name: N5-(3-ethoxyphenyl)isoquinoline-5,8-diamine N5-(3-ethoxyphenyl)isoquinoline-…

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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) 3.84 6 -35.3 4 4 1 61 280.351 4 ↓
Mid Mid (pH 6-8) 3.84 5.53 -7.95 3 4 0 60 279.343 4 ↓

Analogs

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Popular Name: N5-(5-bromo-2-methoxy-phenyl)isoquinoline-5,8-diamine N5-(5-bromo-2-methoxy-phenyl)iso…

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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) 4.22 5.85 -34.92 4 4 1 61 345.22 3 ↓
Mid Mid (pH 6-8) 4.22 5.38 -7.19 3 4 0 60 344.212 3 ↓

Analogs

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Popular Name: N5-(4-fluoro-2-methoxy-phenyl)isoquinoline-5,8-diamine N5-(4-fluoro-2-methoxy-phenyl)is…

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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) 3.58 5.29 -36.18 4 4 1 61 284.314 3 ↓
Mid Mid (pH 6-8) 3.58 4.82 -7.28 3 4 0 60 283.306 3 ↓

Parameters Provided:

ring.id = 6238
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 = 6238 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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