UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: BRD-K36318598-001-02-3 BRD-K36318598-001-02-3

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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) 3.98 10.25 -91.44 3 10 0 141 599.681 10 ↓
Hi High (pH 8-9.5) 3.98 10.06 -98.37 1 10 -2 141 597.665 10 ↓
Hi High (pH 8-9.5) 3.98 8.38 -67.51 2 10 -1 139 598.673 10 ↓

Analogs

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Popular Name: BRD-K35892311-001-01-6 BRD-K35892311-001-01-6

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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) 5.35 10.35 -61.72 3 8 1 100 625.57 9 ↓
Hi High (pH 8-9.5) 5.35 10.62 -46.94 1 8 -1 101 623.554 9 ↓
Mid Mid (pH 6-8) 5.35 10.09 -65.47 2 8 0 102 624.562 9 ↓

Analogs

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Popular Name: BRD-K65367821-001-02-3 BRD-K65367821-001-02-3

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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) 3.81 10.18 -91.38 3 10 0 141 581.691 10 ↓
Hi High (pH 8-9.5) 3.81 9.97 -104.36 1 10 -2 141 579.675 10 ↓
Hi High (pH 8-9.5) 3.81 8.3 -70.62 2 10 -1 139 580.683 10 ↓

Analogs

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Popular Name: BRD-K27382161-001-02-7 BRD-K27382161-001-02-7

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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) 3.96 8.95 -56.18 3 9 1 110 568.716 10 ↓
Hi High (pH 8-9.5) 3.96 6.04 -49.21 1 9 -1 110 566.7 10 ↓
Hi High (pH 8-9.5) 3.96 7.52 -16.14 2 9 0 108 567.708 10 ↓

Analogs

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Popular Name: BRD-K16004166-001-02-5 BRD-K16004166-001-02-5

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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) 5.35 10.65 -59.38 3 8 1 100 625.57 9 ↓
Hi High (pH 8-9.5) 5.35 10.36 -44.94 1 8 -1 101 623.554 9 ↓
Mid Mid (pH 6-8) 5.35 8.82 -16.48 2 8 0 99 624.562 9 ↓

Analogs

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Popular Name: BRD-K36953517-001-02-5 BRD-K36953517-001-02-5

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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) 3.90 9.65 -53.98 3 8 1 100 538.69 9 ↓
Hi High (pH 8-9.5) 3.90 8.07 -52.84 1 8 -1 101 536.674 9 ↓
Hi High (pH 8-9.5) 3.90 8.23 -15.91 2 8 0 99 537.682 9 ↓

Parameters Provided:

ring.id = 471523
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 = 471523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471523&filter.purchasability=annotated

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