UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4E,5Z,6E)-4,5,6-tris(hydroxyimino)naphthalen-1-one (4E,5Z,6E)-4,5,6-tris(hydroxyimi…

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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) 1.37 0.32 -211.21 0 7 -3 123 230.159 0 ↓

Analogs

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Popular Name: 2-(nitro-oxido-BLAHyl)aminoethanol 2-(nitro-oxido-BLAHyl)aminoethanol

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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) 2.80 3.22 -30.49 3 8 1 121 307.33 4 ↓

Analogs

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Popular Name: nitro-oxido-N-tert-butyl-BLAHamine nitro-oxido-N-tert-butyl-BLAHamine

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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) 4.62 8.36 -27.84 2 7 1 101 319.385 3 ↓

Analogs

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Popular Name: N-(4-chlorophenyl)-2H-benzimidazole-2-carbothioamide N-(4-chlorophenyl)-2H-benzimidaz…

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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) 3.43 6.44 -109.63 3 3 2 40 289.791 3 ↓

Analogs

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Popular Name: 3-chloro-4-fluoro-N-[4-[2-[(2S)-5-methyl-2H-benzimidazol-2-yl]ethyl]phenyl]benzenesulfonamide 3-chloro-4-fluoro-N-[4-[2-[(2S)-…

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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) 6.05 8.28 -112.93 3 5 2 74 445.947 6 ↓

Analogs

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Popular Name: 3-chloro-2-methyl-N-[4-[2-[(2R)-5-methyl-2H-benzimidazol-2-yl]ethyl]phenyl]benzenesulfonamide 3-chloro-2-methyl-N-[4-[2-[(2R)-…

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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) 6.31 8.58 -115.81 3 5 2 74 441.984 6 ↓
Mid Mid (pH 6-8) 6.31 9 -167 2 5 1 76 440.976 6 ↓

Analogs

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Popular Name: N-[4-[[(2R)-6,7-dimethyl-3-oxo-2H-quinoxalin-2-yl]methylsulfanyl]phenyl]-2-(p-tolyl)acetamide N-[4-[[(2R)-6,7-dimethyl-3-oxo-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) 5.39 11.1 -105.07 3 5 2 74 445.588 6 ↓

Analogs

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Popular Name: 2-chloro-N-[4-[[(2S)-3-oxo-2H-quinoxalin-2-yl]methylsulfanyl]phenyl]benzamide 2-chloro-N-[4-[[(2S)-3-oxo-2H-qu…

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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) 4.68 9.02 -110.04 3 5 2 74 423.925 5 ↓

Analogs

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Popular Name: N-[4-[[(2S)-3-oxo-2H-quinoxalin-2-yl]methylsulfanyl]phenyl]-2-(2-thienyl)acetamide N-[4-[[(2S)-3-oxo-2H-quinoxalin-…

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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 8.35 -110.98 3 5 2 74 409.536 6 ↓

Analogs

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Popular Name: 5-bromo-N-[2-[(2S)-5-methyl-2H-benzimidazol-2-yl]phenyl]furan-2-carboxamide 5-bromo-N-[2-[(2S)-5-methyl-2H-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) 4.82 8.26 -100.34 3 5 2 70 398.26 3 ↓

Analogs

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Popular Name: [(1S,2S)-2-[2-[3-(2H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl [(1S,2S)-2-[2-[3-(2H-benzimidazo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 1445 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 1445.43977 0.23 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) 5.88 13.61 -205.29 3 6 3 68 498.663 12 ↓
Hi High (pH 8-9.5) 5.88 11.3 -109.59 2 6 2 67 497.655 12 ↓

Parameters Provided:

ring.id = 2461
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 = 2461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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