UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36143603
36143603

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Popular Name: benzyl benzyl

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 100 0.22 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 100 0.22 Binding ≤ 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) 5.77 19.1 -29.24 0 8 0 93 586.644 11 ↓
Mid Mid (pH 6-8) 5.61 18.72 -67.16 0 8 -1 99 585.636 10 ↓

Analogs

36143600
36143600

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 100 0.22 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 100 0.22 Binding ≤ 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) 5.76 19.48 -30.62 0 8 0 93 586.644 11 ↓

Parameters Provided:

ring.id = 68579
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 = 68579 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=68579&filter.purchasability=annotated

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