UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: BRD-K01797804-001-02-9 BRD-K01797804-001-02-9

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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) 3.60 4.91 -21.05 2 10 0 133 605.71 9 ↓
Mid Mid (pH 6-8) 3.60 4.94 -49.13 1 10 -1 135 604.702 9 ↓

Analogs

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Popular Name: BRD-K06890177-001-02-6 BRD-K06890177-001-02-6

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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) 3.60 4.9 -22.05 2 10 0 133 605.71 9 ↓
Hi High (pH 8-9.5) 3.60 4.95 -58.7 1 10 -1 135 604.702 9 ↓

Analogs

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Popular Name: BRD-K49832512-001-02-1 BRD-K49832512-001-02-1

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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) 3.76 4.98 -21.08 2 10 0 133 623.7 9 ↓
Mid Mid (pH 6-8) 3.76 5.01 -52.38 1 10 -1 135 622.692 9 ↓

Analogs

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Popular Name: BRD-K10702637-001-02-1 BRD-K10702637-001-02-1

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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 4.83 -21.78 2 10 0 133 587.72 9 ↓
Hi High (pH 8-9.5) 3.43 4.88 -55.12 1 10 -1 135 586.712 9 ↓

Analogs

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Popular Name: BRD-K11976564-001-02-7 BRD-K11976564-001-02-7

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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) 3.49 4.14 -22.59 2 11 0 143 617.746 10 ↓
Hi High (pH 8-9.5) 3.49 4.18 -53.55 1 11 -1 145 616.738 10 ↓

Analogs

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Popular Name: BRD-K38740747-001-02-6 BRD-K38740747-001-02-6

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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) 3.49 4.11 -22.61 2 11 0 143 617.746 10 ↓
Hi High (pH 8-9.5) 3.49 4.96 -58.36 1 11 -1 145 616.738 10 ↓

Parameters Provided:

ring.id = 471413
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 = 471413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471413&filter.purchasability=annotated

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