UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Bag-1 Bag-1

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-N-[[1-(5-methoxy-2-pyridyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoyl 3-(1H-indol-3-yl)-N-[[1-(5-metho…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRPR-1-E Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.25 Binding ≤ 10μM
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.29 Binding ≤ 10μM
GRPR-1-E Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.29 Functional ≤ 10μM
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 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) 5.54 11.92 -20.8 4 11 0 154 584.677 10 ↓
Lo Low (pH 4.5-6) 5.54 12.12 -43.06 5 11 1 155 585.685 10 ↓

Parameters Provided:

annotation.name = GRPR_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
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 'GRPR\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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

Embed Link to Results