UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: CGS-7525A CGS-7525A

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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) 2.52 -0.2 -40.49 1 3 1 12 254.357 0 ↓

Analogs

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Popular Name: (2R)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methyl-phenyl]methyl]-2-(4-m (2R)-N-[[4-(6,11-dihydropyrrolo[…

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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 2500 0.19 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 2500 0.19 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 3400 0.18 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) 3.95 16.86 -54.59 2 8 1 65 585.798 5 ↓
Hi High (pH 8-9.5) 3.95 14.51 -22.89 1 8 0 64 584.79 5 ↓

Analogs

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Popular Name: 10,11-Dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine 10,11-Dihydro-5H-benzo[e]pyrrolo…

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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) 2.20 6.21 -4.7 1 2 0 17 184.242 0 ↓

Parameters Provided:

ring.id = 27355
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 = 27355 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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