UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: benzyl(dimethyl)BLAHone benzyl(dimethyl)BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-2-E Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 691 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 691 0.37 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 11.3 0.48 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 691 0.37 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 11.3 0.48 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) 3.57 11.53 -46.64 1 2 1 22 308.445 2 ↓

Analogs

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Popular Name: benzyl(dimethyl)BLAHone benzyl(dimethyl)BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-2-E Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 691 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 691 0.37 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 11.3 0.48 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 691 0.37 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 11.3 0.48 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) 3.57 11.36 -47.71 1 2 1 22 308.445 2 ↓

Analogs

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Popular Name: N-[3-[(4S)-1-hydroxy-4-isopentyl-4-methyl-3-oxo-2-naphthyl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7 N-[3-[(4S)-1-hydroxy-4-isopentyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 38 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 38 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) 4.07 4.26 -111.37 1 9 -2 147 515.613 6 ↓
Lo Low (pH 4.5-6) 3.63 5.46 -52.44 2 9 -1 145 516.621 6 ↓
Lo Low (pH 4.5-6) 3.04 4.93 -23.23 2 9 0 139 517.629 6 ↓

Analogs

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Popular Name: 3-(6-oxo-4-tetradecoxy-cyclohexa-1,3-dien-1-yl)propyl 3-(6-oxo-4-tetradecoxy-cyclohexa…

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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) 6.61 14.26 -141.37 0 6 -2 99 442.533 19 ↓
Mid Mid (pH 6-8) 6.61 13.11 -49.49 1 6 -1 96 443.541 19 ↓

Analogs

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Popular Name: 3-(3-oxocyclohexa-1,5-dien-1-yl)propanoic 3-(3-oxocyclohexa-1,5-dien-1-yl)…

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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) 0.38 5.83 -47.68 0 3 -1 57 165.168 3 ↓

Analogs

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Popular Name: N-[(1S,2S)-2-[(3aR)-3a-benzyl-2-ethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-[(3-oxocyc N-[(1S,2S)-2-[(3aR)-3a-benzyl-2-…

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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) 2.29 8.68 -55.62 4 9 1 119 550.724 12 ↓
Hi High (pH 8-9.5) 2.29 8.34 -17.16 3 9 0 117 549.716 12 ↓

Analogs

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Popular Name: N-[(1S,2R)-2-[(3aR)-3a-benzyl-2-ethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-[(3-oxocyc N-[(1S,2R)-2-[(3aR)-3a-benzyl-2-…

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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) 2.29 8.65 -55.65 4 9 1 119 550.724 12 ↓
Hi High (pH 8-9.5) 2.29 8.66 -16.91 3 9 0 117 549.716 12 ↓

Analogs

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Popular Name: N-[(1R,2S)-2-[(3aR)-3a-benzyl-2-ethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-[(3-oxocyc N-[(1R,2S)-2-[(3aR)-3a-benzyl-2-…

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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) 2.29 8.1 -65.74 4 9 1 119 550.724 12 ↓
Hi High (pH 8-9.5) 2.29 7.78 -15.89 3 9 0 117 549.716 12 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-[(3aR)-3a-benzyl-2-ethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-[(3-oxocyc N-[(1R,2R)-2-[(3aR)-3a-benzyl-2-…

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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) 2.29 8.54 -57.38 4 9 1 119 550.724 12 ↓
Hi High (pH 8-9.5) 2.29 8.23 -15.99 3 9 0 117 549.716 12 ↓

Analogs

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Popular Name: Syzygiol Syzygiol

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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) 1.47 7.05 -150.01 0 5 -2 89 312.321 4 ↓
Mid Mid (pH 6-8) 0.73 9.2 -53.63 0 5 -1 84 313.329 5 ↓

Analogs

14555264
14555264

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Popular Name: (3S)-3-[(2R,3R,8R)-5-hydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]-2,3-dimethyl-8-(3-methylbut- (3S)-3-[(2R,3R,8R)-5-hydroxy-8-[…

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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) 7.47 17.71 -156.4 0 6 -2 107 524.698 12 ↓
Mid Mid (pH 6-8) 7.47 16.48 -85.49 1 6 -1 104 525.706 12 ↓
Mid Mid (pH 6-8) 6.88 16.67 -76.58 0 6 -1 101 525.706 12 ↓

Analogs

14555261
14555261

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Popular Name: (3R)-3-[(2R,3R,8R)-5-hydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]-2,3-dimethyl-8-(3-methylbut- (3R)-3-[(2R,3R,8R)-5-hydroxy-8-[…

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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) 7.47 17.43 -147.1 0 6 -2 107 524.698 12 ↓
Mid Mid (pH 6-8) 7.47 16.23 -77.35 1 6 -1 104 525.706 12 ↓
Mid Mid (pH 6-8) 6.88 16.46 -73.23 0 6 -1 101 525.706 12 ↓

Analogs

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Popular Name: methyl methyl

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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) 7.78 17.1 -12.96 1 6 0 90 540.741 13 ↓
Mid Mid (pH 6-8) 7.19 17.8 -22.82 0 6 0 87 540.741 13 ↓

Analogs

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Popular Name: methyl methyl

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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) 7.78 16.8 -12.89 1 6 0 90 540.741 13 ↓
Mid Mid (pH 6-8) 7.19 17.42 -20.94 0 6 0 87 540.741 13 ↓

Analogs

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Popular Name: (2R)-7-benzoyl-2-isopropenyl-4-methoxy-5,5-bis(3-methylbut-2-enyl)-2,3-dihydrobenzofuran-6-one (2R)-7-benzoyl-2-isopropenyl-4-m…

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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) 5.96 14.34 -17.51 0 4 0 53 446.587 8 ↓

Analogs

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Popular Name: trifluoromethyl trifluoromethyl

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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) 1.33 5.7 -12.13 0 3 0 43 220.146 4 ↓

Analogs

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Popular Name: difluoromethyl difluoromethyl

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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) 0.97 5.48 -15.24 0 3 0 43 202.156 4 ↓

Analogs

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Popular Name: (3-benzylphenyl)methyl (3-benzylphenyl)methyl

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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) 3.95 13.55 -12.62 0 3 0 43 332.399 7 ↓

Analogs

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Popular Name: 2-(4-oxocyclohexa-1,5-dien-1-yl)acetyl 2-(4-oxocyclohexa-1,5-dien-1-yl)…

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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) 1.48 4.93 -10.71 0 2 0 34 215.046 2 ↓

Analogs

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Popular Name: (6bS)-8-acetyl-2-benzyl-6,9-dihydroxy-3,3,6b-trimethyl-benzofuro[2,3-f][1,3]benzoxazine-1,7-dione (6bS)-8-acetyl-2-benzyl-6,9-dihy…

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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) 2.82 9.47 -53.15 1 8 -1 116 460.462 3 ↓
Hi High (pH 8-9.5) 2.82 10.36 -112.55 0 8 -2 119 459.454 3 ↓
Lo Low (pH 4.5-6) 2.24 8.46 -18.11 1 8 0 110 461.47 3 ↓

Analogs

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Popular Name: (2E,9bR)-6-acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione (2E,9bR)-6-acetyl-2-(1-aminoethy…

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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) 2.11 2 -36.31 3 7 -1 131 342.327 2 ↓
Hi High (pH 8-9.5) 2.11 2.79 -103.97 2 7 -2 134 341.319 2 ↓
Hi High (pH 8-9.5) 2.11 2.67 -86.64 2 7 -2 134 341.319 2 ↓

Analogs

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Popular Name: (2E,9bS)-6-acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione (2E,9bS)-6-acetyl-2-(1-aminoethy…

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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) 2.11 1.76 -41.92 3 7 -1 131 342.327 2 ↓
Hi High (pH 8-9.5) 2.11 2.3 -102.74 2 7 -2 134 341.319 2 ↓
Hi High (pH 8-9.5) 2.11 2.08 -89.25 2 7 -2 134 341.319 2 ↓

Parameters Provided:

ring.id = 62045
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 = 62045 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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