UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[(E)-2-bromovinyl]-4-(difluoromethoxy)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrof 5-[(E)-2-bromovinyl]-4-(difluoro…

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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) 0.39 -4.37 -29.03 3 8 0 114 399.144 5 ↓

Analogs

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Popular Name: 5-[(E)-2-bromovinyl]-4-(difluoromethoxy)-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrof 5-[(E)-2-bromovinyl]-4-(difluoro…

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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) 0.39 -6.78 -22.93 3 8 0 114 399.144 5 ↓

Analogs

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Popular Name: 2'-Chloro-2'-deoxycytidine 2'-Chloro-2'-deoxycytidine

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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) -1.65 -4.42 -18.91 4 7 0 111 261.665 2 ↓

Analogs

26384544
26384544
26384548
26384548
26389005
26389005
33817731
33817731
608376
608376

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Popular Name: 1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-5-iodo-pyrimidin- 1-[(2R,3S,4R,5S)-3-fluoro-4-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5000 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 5000 0.41 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) -0.62 -4.48 -19.09 4 7 0 111 371.106 2 ↓

Analogs

26384544
26384544
26384548
26384548
26389005
26389005
33817731
33817731
608376
608376

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Popular Name: FIAC FIAC

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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) -0.62 -4.03 -24.49 4 7 0 111 371.106 2 ↓

Analogs

26173880
26173880
26173884
26173884
16942629
16942629

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Popular Name: 1-[(2R,4S,5R)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-pyrimidin-2-one 1-[(2R,4S,5R)-4-azido-5-(hydroxy…

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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) -0.64 -4.64 -20.19 3 9 0 140 252.234 3 ↓

Analogs

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Popular Name: 1-[(2R,3S,4R,5S)-3-bromo-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-pyrimidin-2-one 1-[(2R,3S,4R,5S)-3-bromo-4-hydro…

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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) -1.52 -5.05 -22.29 4 7 0 111 306.116 2 ↓

Analogs

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Popular Name: 1-[(2R,3S,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-pyrimidin-2-one 1-[(2R,3S,4R,5R)-3-bromo-4-hydro…

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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) -1.52 -4.79 -22.74 4 7 0 111 306.116 2 ↓

Analogs

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Popular Name: 1-[(2R,3S,4R,5S)-3-chloro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-5-iodo-pyrimidin- 1-[(2R,3S,4R,5S)-3-chloro-4-hydr…

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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) -0.32 -3.97 -17.83 4 7 0 111 387.561 2 ↓

Analogs

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Popular Name: 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-5-iodo-pyrimidin- 1-[(2R,3S,4R,5R)-3-chloro-4-hydr…

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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) -0.32 -3.7 -18 4 7 0 111 387.561 2 ↓

Analogs

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Popular Name: 1-[(2R,3S,4R,5S)-3-chloro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-5-methyl-pyrimidi 1-[(2R,3S,4R,5S)-3-chloro-4-hydr…

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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) -0.95 -5.01 -21.83 4 7 0 111 275.692 2 ↓

Analogs

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Popular Name: 1-[(2S,3S,4R,5S)-3-chloro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-5-methyl-pyrimidi 1-[(2S,3S,4R,5S)-3-chloro-4-hydr…

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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) -0.95 -4.44 -21.73 4 7 0 111 275.692 2 ↓

Analogs

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Popular Name: 4-amino-1-[(2S,3R,4R,5S)-4-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimid 4-amino-1-[(2S,3R,4R,5S)-4-(azid…

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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) -2.12 -11.41 -19.26 5 11 0 181 298.259 4 ↓

Analogs

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Popular Name: 4-amino-1-[(2R,3R,4R,5S)-4-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimid 4-amino-1-[(2R,3R,4R,5S)-4-(azid…

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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) -2.12 -12.16 -20.57 5 11 0 181 298.259 4 ↓

Analogs

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Popular Name: 4-amino-1-[(2S,3S,4R,5S)-4-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimid 4-amino-1-[(2S,3S,4R,5S)-4-(azid…

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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) -2.12 -11.16 -27.01 5 11 0 181 298.259 4 ↓

Analogs

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Popular Name: 4-amino-1-[(2R,3S,4R,5S)-4-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimid 4-amino-1-[(2R,3S,4R,5S)-4-(azid…

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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) -2.12 -10.97 -21.7 5 11 0 181 298.259 4 ↓

Analogs

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Popular Name: 4-amino-1-[(2R,3S,4R,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidi 4-amino-1-[(2R,3S,4R,5R)-5-ethyn…

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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 2 0.64 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 0.46 0.69 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) -1.73 -3.68 -26.99 4 7 0 111 269.232 2 ↓
Hi High (pH 8-9.5) -1.73 -3.13 -61.52 3 7 -1 113 268.224 2 ↓

Analogs

36152096
36152096
36152100
36152100
13779720
13779720

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Popular Name: [(2S,3S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-fluoro-tetrahydrofuran-2-yl]methyl [(2S,3S,5S)-5-(4-amino-2-oxo-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOG1-1-E DNA Polymerase Gamma Subunit 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
DPOLA-1-E DNA Polymerase Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.30 Binding ≤ 10μM
DPOLB-1-E DNA Polymerase Beta (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 500 0.32 Binding ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 1), Other Other 7000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPOLA_HUMAN P09884 DNA Polymerase Alpha Subunit, Human 800 0.30 Binding ≤ 1μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 1000 0.30 Binding ≤ 1μM
Z50606 Z50606 Hepatitis B Virus 500 0.32 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 500 0.32 Binding ≤ 1μM
DPOLA_HUMAN P09884 DNA Polymerase Alpha Subunit, Human 800 0.30 Binding ≤ 10μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 1000 0.30 Binding ≤ 10μM
DPOG1_HUMAN P54098 DNA Polymerase Gamma Subunit 1, Human 2000 0.28 Binding ≤ 10μM
Z50606 Z50606 Hepatitis B Virus 500 0.32 Binding ≤ 10μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 500 0.32 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) -3.72 -0.76 -359.64 2 15 -4 241 465.116 8 ↓
Mid Mid (pH 6-8) -3.72 -1.91 -224.69 3 15 -3 238 466.124 8 ↓

Analogs

36152100
36152100
36152091
36152091

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Popular Name: [(2S,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-fluoro-tetrahydrofuran-2-yl]methyl [(2S,3S,5R)-5-(4-amino-2-oxo-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOG1-1-E DNA Polymerase Gamma Subunit 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
DPOLA-1-E DNA Polymerase Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.30 Binding ≤ 10μM
DPOLB-1-E DNA Polymerase Beta (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 500 0.32 Binding ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 1), Other Other 7000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPOLA_HUMAN P09884 DNA Polymerase Alpha Subunit, Human 800 0.30 Binding ≤ 1μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 1000 0.30 Binding ≤ 1μM
Z50606 Z50606 Hepatitis B Virus 500 0.32 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 500 0.32 Binding ≤ 1μM
DPOLA_HUMAN P09884 DNA Polymerase Alpha Subunit, Human 800 0.30 Binding ≤ 10μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 1000 0.30 Binding ≤ 10μM
DPOG1_HUMAN P54098 DNA Polymerase Gamma Subunit 1, Human 2000 0.28 Binding ≤ 10μM
Z50606 Z50606 Hepatitis B Virus 500 0.32 Binding ≤ 10μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 500 0.32 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) -3.72 0.12 -379.53 2 15 -4 241 465.116 8 ↓
Mid Mid (pH 6-8) -3.72 -1.04 -241.29 3 15 -3 238 466.124 8 ↓

Analogs

36152091
36152091

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Popular Name: [(2S,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-fluoro-tetrahydrofuran-2-yl]methyl [(2S,3R,5R)-5-(4-amino-2-oxo-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOG1-1-E DNA Polymerase Gamma Subunit 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
DPOLA-1-E DNA Polymerase Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.30 Binding ≤ 10μM
DPOLB-1-E DNA Polymerase Beta (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 500 0.32 Binding ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 1), Other Other 7000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPOLA_HUMAN P09884 DNA Polymerase Alpha Subunit, Human 800 0.30 Binding ≤ 1μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 1000 0.30 Binding ≤ 1μM
Z50606 Z50606 Hepatitis B Virus 500 0.32 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 500 0.32 Binding ≤ 1μM
DPOLA_HUMAN P09884 DNA Polymerase Alpha Subunit, Human 800 0.30 Binding ≤ 10μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 1000 0.30 Binding ≤ 10μM
DPOG1_HUMAN P54098 DNA Polymerase Gamma Subunit 1, Human 2000 0.28 Binding ≤ 10μM
Z50606 Z50606 Hepatitis B Virus 500 0.32 Binding ≤ 10μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 500 0.32 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) -3.72 0.19 -382.2 2 15 -4 241 465.116 8 ↓
Mid Mid (pH 6-8) -3.72 -0.97 -243.91 3 15 -3 238 466.124 8 ↓

Analogs

4482151
4482151

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Popular Name: 4-amino-5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one 4-amino-5-bromo-1-[(2R,3S,4S,5R)…

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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) -0.87 -6.49 -20.09 5 8 0 131 322.115 2 ↓

Analogs

4482151
4482151

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Popular Name: 4-amino-5-bromo-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one 4-amino-5-bromo-1-[(2S,3S,4S,5R)…

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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) -0.87 -8.87 -15.43 5 8 0 131 322.115 2 ↓

Analogs

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Popular Name: CDP-glycerol CDP-glycerol

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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) -4.47 -8.56 -157.37 6 16 -2 259 475.24 10 ↓

Analogs

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Popular Name: NM-147 NM-147

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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) -1.49 -2.5 -18.29 5 9 0 143 326.353 6 ↓

Analogs

27978828
27978828

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Popular Name: 1-[(2R,3R,4S,5R)-3-allyl-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-amino-pyrimidin-2-one 1-[(2R,3R,4S,5R)-3-allyl-4-hydro…

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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) -0.96 -2.73 -22.76 4 7 0 111 267.285 4 ↓

Analogs

15657753
15657753

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Popular Name: 4-amino-1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-propoxy-tetrahydrofuran-2-yl]-5-methyl-pyrimi 4-amino-1-[(2S,3R,4R,5S)-4-hydro…

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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) 0.26 -2.07 -18.37 4 8 0 120 299.327 5 ↓

Analogs

15657753
15657753

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Popular Name: 4-amino-1-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-propoxy-tetrahydrofuran-2-yl]-5-methyl-pyrimi 4-amino-1-[(2S,3S,4R,5S)-4-hydro…

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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) 0.26 -4.23 -19.19 4 8 0 120 299.327 5 ↓

Analogs

15657753
15657753

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Popular Name: 4-amino-1-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-propoxy-tetrahydrofuran-2-yl]-5-methyl-pyrimi 4-amino-1-[(2S,3R,4S,5S)-4-hydro…

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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) 0.26 -4.03 -18.27 4 8 0 120 299.327 5 ↓

Analogs

15657753
15657753

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Popular Name: 4-amino-1-[(2S,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-propoxy-tetrahydrofuran-2-yl]-5-methyl-pyrimi 4-amino-1-[(2S,3S,4S,5S)-4-hydro…

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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) 0.26 -2.17 -19.33 4 8 0 120 299.327 5 ↓

Analogs

40786435
40786435
40786437
40786437
40786439
40786439
40786441
40786441
4543584
4543584

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Popular Name: [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxo-pyr…

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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) -3.31 -1.15 -379.47 2 13 -4 215 383.146 6 ↓
Mid Mid (pH 6-8) -3.31 -2.3 -251.09 3 13 -3 212 384.154 6 ↓
Mid Mid (pH 6-8) -3.31 -2.31 -246.88 3 13 -3 212 384.154 6 ↓

Analogs

8952080
8952080
9007749
9007749
16546001
16546001
31490608
31490608
31544446
31544446

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Popular Name: ((2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate ((2R,3S,4S,5R)-5-(4-Amino-2-oxop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1 0.60 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 4 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 1 0.60 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.4 0.63 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 4 0.56 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) -2.60 -10.73 -143.62 4 11 -2 183 321.182 4 ↓

Analogs

8952080
8952080
9007749
9007749
16546001
16546001
31490608
31490608
31544446
31544446

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Popular Name: [(2R,3S,4S,5S)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-phosphate [(2R,3S,4S,5S)-5-(4-amino-2-keto…

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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) -2.60 -10.35 -141.32 4 11 -2 183 321.182 4 ↓

Analogs

44220551
44220551
44220557
44220557
44220562
44220562
44220567
44220567

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Popular Name: 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(hexadecylamino)pyrimidin-2- 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5…

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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) 5.94 5.64 -22.83 4 8 0 117 467.651 18 ↓

Analogs

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Popular Name: 4-amino-5-(2-chloroethyl)-1-[(2R,4S,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one 4-amino-5-(2-chloroethyl)-1-[(2R…

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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) -0.94 -9.01 -22.76 4 7 0 110 289.719 4 ↓

Analogs

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Popular Name: [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxo-pyr…

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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) -0.90 0.66 -26.52 3 8 0 117 305.237 4 ↓
Hi High (pH 8-9.5) -0.90 1.42 -75.83 2 8 -1 120 304.229 4 ↓

Analogs

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Popular Name: [(2R,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxo-pyr…

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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) -0.90 -0.47 -26.66 3 8 0 117 305.237 4 ↓
Hi High (pH 8-9.5) -0.90 0.05 -63.44 2 8 -1 120 304.229 4 ↓

Analogs

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Popular Name: 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-hydroxy-p 2-[[[(2R,3S,4R,5R)-5-(4-amino-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) -5.66 -0.59 -134.59 4 15 -1 219 473.292 9 ↓

Analogs

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Popular Name: (2R,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-carbonit (2R,3S,4R,5S)-5-(4-amino-2-oxo-p…

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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) -2.09 -4.24 -20.94 4 8 0 134 252.23 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-carbonit (2R,3S,4R,5R)-5-(4-amino-2-oxo-p…

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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) -2.09 -4.83 -21.04 4 8 0 134 252.23 2 ↓

Analogs

12495268
12495268

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5S)-5-(4-amino-2-oxo-…

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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) -4.47 -8.91 -142.26 6 16 -2 259 475.24 10 ↓

Analogs

12495268
12495268

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5R)-5-(4-amino-2-oxo-…

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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) -4.47 -8.68 -154.39 6 16 -2 259 475.24 10 ↓

Analogs

8551188
8551188
8551233
8551233

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5S)-5-(4-amino-2-oxo-…

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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) -4.47 -9.09 -139.97 6 16 -2 259 475.24 10 ↓

Analogs

8551188
8551188
8551233
8551233

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5R)-5-(4-amino-2-oxo-…

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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) -4.47 -10.4 -141.97 6 16 -2 259 475.24 10 ↓

Analogs

32138233
32138233

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Popular Name: [(2S,3S,4R,5S)-5-(4-amino-5-hexyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5S)-5-(4-amino-5-hexy…

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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) 0.53 -0.7 -148.3 4 11 -2 183 405.344 9 ↓
Mid Mid (pH 6-8) 0.53 -1.85 -56.4 5 11 -1 180 406.352 9 ↓
Lo Low (pH 4.5-6) 0.53 -0.68 -60.56 6 11 0 181 407.36 9 ↓

Analogs

32138233
32138233

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Popular Name: [(2S,3S,4R,5R)-5-(4-amino-5-hexyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5R)-5-(4-amino-5-hexy…

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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) 0.53 -0.48 -159.72 4 11 -2 183 405.344 9 ↓
Mid Mid (pH 6-8) 0.53 -1.64 -63.72 5 11 -1 180 406.352 9 ↓
Lo Low (pH 4.5-6) 0.53 -0.46 -66.33 6 11 0 181 407.36 9 ↓

Analogs

3993853
3993853

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Popular Name: 4-amino-1-[(2R,4R,5S)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-fluoro-pyrimidin- 4-amino-1-[(2R,4R,5S)-5-ethynyl-…

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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 -3.36 -28.5 4 7 0 111 269.232 2 ↓

Analogs

3993853
3993853

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Popular Name: 4-amino-1-[(2R,4S,5S)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-fluoro-pyrimidin- 4-amino-1-[(2R,4S,5S)-5-ethynyl-…

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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 -4.31 -14.3 4 7 0 111 269.232 2 ↓

Analogs

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Popular Name: 4-amino-1-[(2R,3R,5R)-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one 4-amino-1-[(2R,3R,5R)-3-hydroxy-…

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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) -1.27 -5.25 -19.63 4 7 0 111 241.247 2 ↓

Analogs

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Popular Name: 4-amino-1-[(2S,3S,5R)-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one 4-amino-1-[(2S,3S,5R)-3-hydroxy-…

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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) -1.27 -5.18 -19.05 4 7 0 111 241.247 2 ↓

Analogs

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Popular Name: 4-amino-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one 4-amino-1-[(2R,3S,5R)-3-hydroxy-…

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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) -1.27 -2.89 -27.41 4 7 0 111 241.247 2 ↓

Parameters Provided:

ring.id = 11546
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 = 11546 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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