UCSF
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Analogs

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Popular Name: N-(cyclopropylmethyl)-2-[6-(3-morpholinopropoxy)-4-oxo-2-(p-tolyl)quinazolin-3-yl]acetamide N-(cyclopropylmethyl)-2-[6-(3-mo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1450 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 1450 0.23 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) 3.77 9.13 -19.9 1 8 0 86 490.604 10 ↓
Mid Mid (pH 6-8) 3.77 11.39 -54.64 2 8 1 87 491.612 10 ↓

Analogs

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Popular Name: N-(cyclopropylmethyl)-2-[2-(3-methoxyphenyl)-6-(3-morpholinopropoxy)-4-oxo-quinazolin-3-yl]acetamide N-(cyclopropylmethyl)-2-[2-(3-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 15 0.30 Binding ≤ 1μM
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 15 0.30 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) 3.36 7.75 -19.41 1 9 0 95 506.603 11 ↓
Mid Mid (pH 6-8) 3.36 10.02 -54.39 2 9 1 96 507.611 11 ↓

Analogs

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Popular Name: 2-[2-(3-chlorophenyl)-6-(3-morpholinopropoxy)-4-oxo-quinazolin-3-yl]-N-(cyclopropylmethyl)acetamide 2-[2-(3-chlorophenyl)-6-(3-morph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 30 0.29 Binding ≤ 1μM
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 30 0.29 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) 3.98 8.96 -21.05 1 8 0 86 511.022 10 ↓
Mid Mid (pH 6-8) 3.98 11.23 -55.93 2 8 1 87 512.03 10 ↓

Analogs

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Popular Name: N-(cyclopropylmethyl)-2-[2-(3-fluorophenyl)-6-(3-morpholinopropoxy)-4-oxo-quinazolin-3-yl]acetamide N-(cyclopropylmethyl)-2-[2-(3-fl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 113 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 113 0.27 Binding ≤ 1μM
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 113 0.27 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) 3.46 8.52 -21.88 1 8 0 86 494.567 10 ↓
Mid Mid (pH 6-8) 3.46 10.79 -56.71 2 8 1 87 495.575 10 ↓

Parameters Provided:

ring.id = 466263
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 = 466263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=466263&filter.purchasability=annotated

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