UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-(4-methyl-1,4-diazepane-1-carbothioyl)-N-[[2-methyl-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperi (2R)-2-(4-methyl-1,4-diazepane-1…

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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 245 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 245 0.21 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 245 0.21 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) 3.12 15.71 -61.19 2 10 1 90 633.839 6 ↓
Hi High (pH 8-9.5) 3.12 13.37 -30.31 1 10 0 89 632.831 6 ↓

Analogs

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Popular Name: 6-bromo-1,4-dihydro-2H-3,1-benzoxazin-2-one 6-bromo-1,4-dihydro-2H-3,1-benzo…

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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) 2.21 3.13 -7.7 1 3 0 38 228.045 0 ↓

Analogs

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Popular Name: 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(3-quinolyl)-4H-[1,3]oxazino[5,4-c]qui 1-[4-(4-propanoylpiperazin-1-yl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 336 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 336 0.20 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 336 0.20 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) 6.57 15.1 -17.86 0 8 0 79 611.624 5 ↓
Lo Low (pH 4.5-6) 6.57 15.53 -54.83 1 8 1 80 612.632 5 ↓

Analogs

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Popular Name: 1'-Boc-6-Chloro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazine-4,4'-piperidine] 1'-Boc-6-Chloro-1,2-dihydro-2-ox…

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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) 3.61 6.7 -10.39 1 6 0 68 352.818 2 ↓

Analogs

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Popular Name: 1'-Boc-6-Fluoro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazine-4,4'-piperidine] 1'-Boc-6-Fluoro-1,2-dihydro-2-ox…

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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) 3.09 6.25 -10.85 1 6 0 68 336.363 2 ↓

Analogs

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Popular Name: 2-[1'-(4-isopropylcyclohexyl)-2-oxo-spiro[3,1-benzoxazine-4,4'-piperidine]-1-yl]-N-methyl-acetamide 2-[1'-(4-isopropylcyclohexyl)-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 108 0.33 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 106 0.33 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 448 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 108 0.33 Binding ≤ 1μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 106 0.33 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 108 0.33 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 106 0.33 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 448 0.30 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) 4.95 10.93 -45.52 2 6 1 63 414.57 4 ↓

Parameters Provided:

ring.id = 169301
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 = 169301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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