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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4213949
4213949
5430638
5430638
6017787
6017787

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Popular Name: LS-139280 LS-139280

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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) -0.30 -4.82 -18.31 2 6 0 82 262.265 1 ↓

Analogs

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Popular Name: (6aS)-3-[5-[4-(1,3-benzoxazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4] (6aS)-3-[5-[4-(1,3-benzoxazol-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) 5.11 10.8 -22.79 0 8 0 86 525.605 10 ↓

Analogs

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Popular Name: (6aR)-3-[5-[4-(1,3-benzoxazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4] (6aR)-3-[5-[4-(1,3-benzoxazol-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) 5.11 10.83 -22.77 0 8 0 86 525.605 10 ↓

Analogs

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Popular Name: (6aR)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo (6aR)-3-[4-[4-(1,3-benzothiazol-…

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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) 4.83 12.48 -22.82 0 8 0 83 557.672 10 ↓
Lo Low (pH 4.5-6) 4.83 12.85 -57.33 1 8 1 84 558.68 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4 (6aR)-3-[4-[4-(1,3-benzothiazol-…

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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) 5.24 12.55 -21.45 0 7 0 73 527.646 9 ↓
Lo Low (pH 4.5-6) 5.24 12.92 -56.77 1 7 1 75 528.654 9 ↓

Analogs

6483826
6483826

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Popular Name: (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (6aS)-2-hydroxy-3-methoxy-6a,7,8…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 2700 0.43 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 200 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 200 0.52 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2700 0.43 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) 0.36 2.1 -16.93 1 5 0 62 246.266 1 ↓
Hi High (pH 8-9.5) 0.36 3.03 -62.09 0 5 -1 65 245.258 1 ↓
Lo Low (pH 4.5-6) 0.36 2.44 -51.94 2 5 1 64 247.274 1 ↓

Parameters Provided:

ring.id = 355
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 = 355 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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