UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Bag-1 Bag-1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
GRPR-1-E Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.29 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1200 0.33 Binding ≤ 10μM
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.29 Binding ≤ 10μM
NR1I2-1-E Pregnane X Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.39 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) 5.12 12.17 -37.44 2 3 1 43 334.487 7 ↓
Hi High (pH 8-9.5) 5.12 11.72 -9.81 1 3 0 42 333.479 7 ↓
Hi High (pH 8-9.5) 5.12 12.38 -9.54 1 3 0 42 333.479 7 ↓

Analogs

55287
55287
19118181
19118181

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Popular Name: benzyl-(1-piperidyl)BLAHamine benzyl-(1-piperidyl)BLAHamine

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.33 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) 2.78 9.33 -25.76 4 6 1 75 363.489 3 ↓
Mid Mid (pH 6-8) 1.53 8.18 -28.39 4 6 1 77 363.489 3 ↓
Mid Mid (pH 6-8) 2.78 8.86 -14.57 3 6 0 74 362.481 3 ↓

Analogs

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Popular Name: benzyl-morpholino-BLAHamine benzyl-morpholino-BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3557 0.28 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) 1.39 5.89 -35.71 3 7 1 80 365.461 3 ↓
Hi High (pH 8-9.5) 1.72 6.42 -8.82 3 7 0 83 364.453 3 ↓
Mid Mid (pH 6-8) 1.72 5.76 -31.31 4 7 1 85 365.461 3 ↓

Analogs

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Popular Name: benzyl-N-cyclohexyl-BLAHdiamine benzyl-N-cyclohexyl-BLAHdiamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.25 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) 3.54 8.64 -14.26 4 6 0 83 376.508 4 ↓
Mid Mid (pH 6-8) 2.28 10.58 -65.26 5 6 1 85 377.516 4 ↓
Mid Mid (pH 6-8) 2.28 8.2 -21 4 6 0 84 376.508 4 ↓

Parameters Provided:

annotation.name = BRS3_RAT
anotation.type = B10
page.format = summary
page.num = 1
rolex-org.lang = zh-hant
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'BRS3\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=BRS3_RAT&filter.purchasability=purchasable

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