UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(8R)-8-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-8-oxo-7,9-d 3-[(8R)-8-[[(2S,5R)-5-(5-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 230 0.23 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 700 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 200 0.23 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 330 0.23 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) 2.61 12.29 -29.31 1 13 0 161 578.511 12 ↓

Analogs

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Popular Name: 3-[(8S)-8-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-8-oxo-7,9-d 3-[(8S)-8-[[(2S,5R)-5-(5-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 230 0.23 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 700 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 200 0.23 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 330 0.23 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) 2.61 12.28 -32.52 1 13 0 161 578.511 12 ↓

Analogs

6522938
6522938

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Popular Name: 5-methyl-1-[(2S,5S)-5-[[(3R)-8-methyl-3-oxo-2,4-dioxa-3$l^{5}-phosphabicyclo[4.4.0]deca-1(6),7,9-tri 5-methyl-1-[(2S,5S)-5-[[(3R)-8-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 4600 0.27 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 460 0.32 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 460 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 4600 0.27 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 460 0.32 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 1250 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) 1.25 6.3 -17.24 1 9 0 109 406.331 4 ↓

Analogs

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Popular Name: 5-methyl-1-[(2S,5S)-5-[[(3S)-8-methyl-3-oxo-2,4-dioxa-3$l^{5}-phosphabicyclo[4.4.0]deca-1(6),7,9-tri 5-methyl-1-[(2S,5S)-5-[[(3S)-8-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 4600 0.27 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 460 0.32 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 460 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 4600 0.27 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 460 0.32 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 1250 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) 1.25 6.3 -18.58 1 9 0 109 406.331 4 ↓

Analogs

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Popular Name: 9-[2-[[(3R)-3-oxo-2,4-dioxa-3$l^{5}-phosphabicyclo[4.4.0]deca-1(6),7,9-trien-3-yl]methoxy]ethyl]puri 9-[2-[[(3R)-3-oxo-2,4-dioxa-3$l^…

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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) 1.05 7.05 -17.38 2 9 0 114 361.298 5 ↓
Lo Low (pH 4.5-6) 1.05 7.3 -40.16 3 9 1 116 362.306 5 ↓
Lo Low (pH 4.5-6) 1.05 2.9 -37.61 3 9 1 116 362.306 5 ↓

Analogs

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Popular Name: 9-[2-[[(3S)-3-oxo-2,4-dioxa-3$l^{5}-phosphabicyclo[4.4.0]deca-1(6),7,9-trien-3-yl]methoxy]ethyl]puri 9-[2-[[(3S)-3-oxo-2,4-dioxa-3$l^…

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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) 1.05 7.12 -17.11 2 9 0 114 361.298 5 ↓
Lo Low (pH 4.5-6) 1.05 7.37 -37.15 3 9 1 116 362.306 5 ↓
Lo Low (pH 4.5-6) 1.05 2.97 -34.3 3 9 1 116 362.306 5 ↓

Analogs

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Popular Name: 9-[2-[[(4S)-7-methyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]methoxy] 9-[2-[[(4S)-7-methyl-4-oxo-3,5-d…

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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) 1.45 7.76 -18.04 2 9 0 114 375.325 5 ↓
Lo Low (pH 4.5-6) 1.45 8.01 -41.55 3 9 1 116 376.333 5 ↓
Lo Low (pH 4.5-6) 1.45 3.6 -39.22 3 9 1 116 376.333 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[2-[[(4R)-7-methyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]methoxy] 9-[2-[[(4R)-7-methyl-4-oxo-3,5-d…

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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) 1.45 7.76 -17.59 2 9 0 114 375.325 5 ↓
Lo Low (pH 4.5-6) 1.45 8.01 -37.73 3 9 1 116 376.333 5 ↓
Lo Low (pH 4.5-6) 1.45 3.61 -35.02 3 9 1 116 376.333 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[2-[[(4S)-7-tert-butyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]meth 9-[2-[[(4S)-7-tert-butyl-4-oxo-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3000 0.27 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 4500 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 3000 0.27 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 4500 0.26 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) 2.71 9.34 -17.48 2 9 0 114 417.406 6 ↓
Lo Low (pH 4.5-6) 2.71 9.59 -41.07 3 9 1 116 418.414 6 ↓
Lo Low (pH 4.5-6) 2.71 5.17 -38.71 3 9 1 116 418.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[2-[[(4R)-7-tert-butyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]meth 9-[2-[[(4R)-7-tert-butyl-4-oxo-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3000 0.27 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 4500 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 3000 0.27 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 4500 0.26 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) 2.71 9.33 -16.89 2 9 0 114 417.406 6 ↓
Lo Low (pH 4.5-6) 2.71 9.58 -36.99 3 9 1 116 418.414 6 ↓
Lo Low (pH 4.5-6) 2.71 5.17 -34.2 3 9 1 116 418.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[2-[[(4S)-7,9-ditert-butyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl] 9-[2-[[(4S)-7,9-ditert-butyl-4-o…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 5500 0.22 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 5300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 5500 0.22 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 5300 0.22 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) 4.37 11.68 -16.45 2 9 0 114 473.514 7 ↓
Lo Low (pH 4.5-6) 4.37 11.93 -40.32 3 9 1 116 474.522 7 ↓
Lo Low (pH 4.5-6) 4.37 7.52 -38.03 3 9 1 116 474.522 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[2-[[(4R)-7,9-ditert-butyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl] 9-[2-[[(4R)-7,9-ditert-butyl-4-o…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 5500 0.22 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 5300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 5500 0.22 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 5300 0.22 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) 4.37 11.66 -16.07 2 9 0 114 473.514 7 ↓
Lo Low (pH 4.5-6) 4.37 11.91 -36.48 3 9 1 116 474.522 7 ↓
Lo Low (pH 4.5-6) 4.37 7.51 -33.65 3 9 1 116 474.522 7 ↓

Analogs

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Popular Name: 9-[(2R,3S,5R)-3-fluoro-5-[[(3S)-3-oxo-2,4-dioxa-3$l^{5}-phosphabicyclo[4.4.0]deca-1(6),7,9-trien-3-y 9-[(2R,3S,5R)-3-fluoro-5-[[(3S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80737-1-O C3H/3T3 (Embryonic Fibroblast Cells) (cluster #1 Of 1), Other Other 1700 0.28 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 4530 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80737 Z80737 C3H/3T3 (Embryonic Fibroblast Cells) 1700 0.28 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 1850 0.28 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) 1.40 8.52 -20.28 2 10 0 124 421.325 4 ↓

Analogs

40786174
40786174
40786176
40786176

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Popular Name: 9-[(2R,3S,5R)-3-fluoro-5-[[(4S)-7-methyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8 9-[(2R,3S,5R)-3-fluoro-5-[[(4S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 3570 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 3570 0.25 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) 0.83 9.08 -32.56 1 10 0 118 436.336 4 ↓
Hi High (pH 8-9.5) 1.29 7.01 -66.51 0 10 -1 121 435.328 4 ↓

Analogs

40786174
40786174
40786176
40786176

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(2R,3S,5R)-3-fluoro-5-[[(4R)-7-methyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8 9-[(2R,3S,5R)-3-fluoro-5-[[(4R)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 3570 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 3570 0.25 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) 0.83 9.08 -33 1 10 0 118 436.336 4 ↓
Hi High (pH 8-9.5) 1.29 7.01 -67.97 0 10 -1 121 435.328 4 ↓

Parameters Provided:

ring.id = 3878
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 = 3878 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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