UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (11S)-5-dimethylspiro[10H-quinolino[3,2-b]indole-11,BLAH'-BLAH]one (11S)-5-dimethylspiro[10H-quinol…

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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) 7.53 16.81 -16.4 1 5 0 46 504.593 0 ↓

Analogs

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Popular Name: (11R)-5-dimethylspiro[10H-quinolino[3,2-b]indole-11,BLAH'-BLAH]one (11R)-5-dimethylspiro[10H-quinol…

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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) 7.53 16.97 -16.42 1 5 0 46 504.593 0 ↓

Analogs

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Popular Name: 1-(2-benzo[b][1]benzazepin-11-ylethyl)guanidine 1-(2-benzo[b][1]benzazepin-11-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 30 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80492 Z80492 SK-N-SH (Neuroblastoma Cells) 30 0.50 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) 2.43 9.16 -31.55 5 4 1 69 279.367 4 ↓

Analogs

34947576
34947576

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Popular Name: 10-METHOXY IMINOSTILBENE 10-METHOXY IMINOSTILBENE

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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) 3.78 0.59 -5.49 1 2 0 25 223.275 1 ↓

Analogs

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Popular Name: (3,4,5-trimethoxyphenyl)-BLAHyl-methanone (3,4,5-trimethoxyphenyl)-BLAHyl-…

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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) 4.67 3.31 -13.12 0 5 0 49 387.435 4 ↓

Analogs

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Popular Name: (2R)-2-amino-1-(methoxyBLAHyl)hexan-3-one (2R)-2-amino-1-(methoxyBLAHyl)he…

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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) 3.56 10.56 -8.97 2 4 0 57 378.516 6 ↓
Mid Mid (pH 6-8) 3.56 10.79 -45.64 3 4 1 59 379.524 6 ↓
Lo Low (pH 4.5-6) -0.18 11.13 -94.73 3 4 2 60 380.532 6 ↓

Analogs

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Popular Name: (2S)-2-amino-1-(methoxyBLAHyl)hexan-3-one (2S)-2-amino-1-(methoxyBLAHyl)he…

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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) 3.56 10.41 -10.9 2 4 0 57 378.516 6 ↓
Mid Mid (pH 6-8) 3.56 10.74 -44.69 3 4 1 59 379.524 6 ↓
Lo Low (pH 4.5-6) -0.18 11.05 -94.23 3 4 2 60 380.532 6 ↓

Analogs

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Popular Name: (2R)-2-amino-1-(methoxyBLAHyl)hexan-3-one (2R)-2-amino-1-(methoxyBLAHyl)he…

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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) 3.56 10.62 -8.92 2 4 0 57 378.516 6 ↓
Mid Mid (pH 6-8) 3.56 10.85 -48.14 3 4 1 59 379.524 6 ↓
Lo Low (pH 4.5-6) -0.18 11.14 -95.49 3 4 2 60 380.532 6 ↓

Analogs

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Popular Name: (2S)-2-amino-1-(methoxyBLAHyl)hexan-3-one (2S)-2-amino-1-(methoxyBLAHyl)he…

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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) 3.56 10.42 -10.86 2 4 0 57 378.516 6 ↓
Mid Mid (pH 6-8) 3.56 10.75 -46.45 3 4 1 59 379.524 6 ↓
Lo Low (pH 4.5-6) -0.18 11.04 -94.31 3 4 2 60 380.532 6 ↓

Analogs

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Popular Name: 1-benzo[b][1]benzazepin-11-yl-2-(benzylamino)ethanone 1-benzo[b][1]benzazepin-11-yl-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) 4.63 11.3 -10.64 1 3 0 34 340.426 4 ↓

Parameters Provided:

ring.id = 138132
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 = 138132 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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