UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.25 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 4000 0.19 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 4000 0.19 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 5500 0.19 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) 2.57 8.35 -56.27 3 8 1 117 578.821 6
Hi High (pH 8-9.5) 2.57 7.09 -24.43 2 8 0 113 577.813 6

Analogs

Draw Identity 99% 90% 80% 70%

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.25 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 4000 0.19 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 4000 0.19 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 5500 0.19 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) 2.57 8.31 -57.6 3 8 1 117 578.821 6
Hi High (pH 8-9.5) 2.57 6.95 -23.57 2 8 0 113 577.813 6

Analogs

Draw Identity 99% 90% 80% 70%

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.25 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 4000 0.19 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 4000 0.19 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 5500 0.19 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) 2.57 8.3 -60.33 3 8 1 117 578.821 6
Hi High (pH 8-9.5) 2.57 7.09 -29.72 2 8 0 113 577.813 6

Analogs

Draw Identity 99% 90% 80% 70%

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.25 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 4000 0.19 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 4000 0.19 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 5500 0.19 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) 2.57 8.16 -54.18 3 8 1 117 578.821 6
Hi High (pH 8-9.5) 2.57 6.78 -24.25 2 8 0 113 577.813 6

Parameters Provided:

ring.id = 11486
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 = 11486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

Embed Link to Results