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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: NADH NADH

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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
    Lo Low (pH 4.5-6) -5.46 -7.7 -144.18 8 21 -1 324 664.438 11 ↓

    Analogs

    12495073
    12495073
    13516860
    13516860
    13519459
    13519459
    33979251
    33979251
    33979252
    33979252

    Draw Identity 99% 90% 80% 70%

    Popular Name: DTTP DTTP

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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

    Analogs

    12495073
    12495073
    13516860
    13516860
    13519459
    13519459
    33979251
    33979251
    33979252
    33979252

    Draw Identity 99% 90% 80% 70%

    Popular Name: DTTP DTTP

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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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DTTP DTTP

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 61 0.35 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 61 0.35 Binding ≤ 1μM
    Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 61 0.35 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Azelaoyl PAF Azelaoyl PAF

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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

    Analogs

    6452004
    6452004

    Draw Identity 99% 90% 80% 70%

    Popular Name: N3, N4-Dimethylarginine N3, N4-Dimethylarginine

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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) -3.01 1.87 -71.75 6 6 1 106 203.266 7 ↓
    Ref Reference (pH 7) -3.01 1.83 -71.06 6 6 1 106 203.266 7 ↓
    Hi High (pH 8-9.5) -3.01 2.15 -51.22 5 6 0 104 202.258 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-Carbamimidoyl-2,3-dihydro-1H-inden-1-ylidene)hydrazinecarboximidamide 2-(4-Carbamimidoyl-2,3-dihydro-1…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DCAM-2-E S-adenosylmethionine Decarboxylase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
    Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 710 0.51 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DCAM_RAT P17708 S-adenosylmethionine Decarboxylase 1, Rat 5 0.68 Binding ≤ 1μM
    DCAM_RAT P17708 S-adenosylmethionine Decarboxylase 1, Rat 5 0.68 Binding ≤ 10μM
    Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 710 0.51 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) -0.72 2.86 -76.33 9 6 2 128 232.291 3 ↓
    Ref Reference (pH 7) -0.72 2.83 -76.26 9 6 2 128 232.291 3 ↓

    Analogs

    22916765
    22916765

    Draw Identity 99% 90% 80% 70%

    Popular Name: PAC1 PAC1

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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) 3.22 7.95 -46.2 3 6 1 69 393.511 8 ↓
    Hi High (pH 8-9.5) 3.22 5.71 -15.8 2 6 0 68 392.503 8 ↓
    Mid Mid (pH 6-8) 3.22 8.09 -47.93 3 6 1 69 393.511 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(o)-Hydroxyarginine N-(o)-Hydroxyarginine

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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) -3.70 -0.69 -76.52 8 7 1 140 191.211 6 ↓
    Hi High (pH 8-9.5) -3.70 -1.05 -46.42 6 7 -1 137 189.195 6 ↓
    Hi High (pH 8-9.5) -3.70 -0.97 -54 7 7 0 138 190.203 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(o)-Hydroxyarginine N-(o)-Hydroxyarginine

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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) -3.70 -0.68 -42.66 7 7 0 138 190.203 6 ↓
    Ref Reference (pH 7) -3.70 -0.68 -76.02 8 7 1 140 191.211 6 ↓
    Hi High (pH 8-9.5) -3.70 -1.03 -59.23 7 7 0 138 190.203 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Eflornithine hydrochloride Eflornithine hydrochloride

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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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Eflornithine hydrochloride Eflornithine hydrochloride

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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

    Analogs

    34247586
    34247586
    38454102
    38454102
    38454103
    38454103

    Draw Identity 99% 90% 80% 70%

    Popular Name: BAY-60-7550 BAY-60-7550

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE2A-1-E Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PDE2A_HUMAN O00408 Phosphodiesterase 2A, Human 4.7 0.33 Binding ≤ 1μM
    PDE2A_HUMAN O00408 Phosphodiesterase 2A, Human 4.7 0.33 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) 3.45 10.07 -18.34 2 8 0 102 476.577 10 ↓
    Ref Reference (pH 7) 3.45 9.32 -29.24 2 8 0 102 476.577 10 ↓
    Hi High (pH 8-9.5) 3.91 9.05 -49.58 1 8 -1 105 475.569 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1400W 1400W

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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) 0.58 2.01 -90.27 6 3 2 68 179.267 3 ↓
    Hi High (pH 8-9.5) 0.58 1.6 -32.4 5 3 1 66 178.259 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: nor-NOHA nor-NOHA

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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) -3.98 -1.51 -45.42 7 7 0 138 176.176 5 ↓
    Hi High (pH 8-9.5) -3.98 -1.8 -49.58 7 7 0 138 176.176 5 ↓
    Hi High (pH 8-9.5) -3.98 -1.78 -41.83 6 7 -1 137 175.168 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: PQ401 PQ401

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IGF1R-1-E Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.30 Binding ≤ 10μM
    Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 390 0.37 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 1000 0.35 Binding ≤ 1μM
    IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 1000 0.35 Binding ≤ 10μM
    Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 390 0.37 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) 4.66 6.69 -29.47 3 5 1 68 342.806 2 ↓
    Mid Mid (pH 6-8) 4.48 7.18 -28.99 3 5 1 64 342.806 3 ↓
    Mid Mid (pH 6-8) 4.48 6.8 -12.43 2 5 0 63 341.798 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cyclacillin Cyclacillin

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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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: S-Adenosyl-L-methionine S-Adenosyl-L-methionine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DCAM-1-E S-adenosylmethionine Decarboxylase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.28 Binding ≤ 10μM
    PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.28 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 4800 0.28 Binding ≤ 10μM
    DCAM_HUMAN P17707 S-adenosylmethionine Decarboxylase 1, Human 3800 0.28 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

    Analogs

    3819138
    3819138

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    Popular Name: EMPAGLIFLOZIN EMPAGLIFLOZIN

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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) 2.32 -0.57 -11.74 4 7 0 109 450.915 6 ↓

    Analogs

    1531008
    1531008

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,3S,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid (2S,3S,4S,5R)-2,3,4,5-Tetrahydro…

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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) -2.77 -5.54 -49.93 4 7 -1 138 193.131 5 ↓
    Ref Reference (pH 7) -2.77 -5.47 -49.2 4 7 -1 138 193.131 5 ↓
    Ref Reference (pH 7) -2.77 -4.49 -49.62 4 7 -1 138 193.131 5 ↓

    Analogs

    4403394
    4403394

    Draw Identity 99% 90% 80% 70%

    Popular Name: L-(-)-Fucose L-(-)-Fucose

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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) -1.64 -6.46 -8.59 4 5 0 98 164.157 4 ↓
    Hi High (pH 8-9.5) -2.49 -5.34 -54.76 3 5 -1 101 163.149 4 ↓
    Hi High (pH 8-9.5) -2.49 -5.37 -54.67 3 5 -1 101 163.149 4 ↓

    Analogs

    18168715
    18168715
    33985865
    33985865
    902219
    902219

    Draw Identity 99% 90% 80% 70%

    Popular Name: L-XYLOSE L-XYLOSE

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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) -2.22 -5.75 -11.37 4 5 0 98 150.13 4 ↓
    Ref Reference (pH 7) -2.22 -7.36 -11.74 4 5 0 98 150.13 4 ↓
    Hi High (pH 8-9.5) -3.07 -5.83 -55.66 3 5 -1 101 149.122 4 ↓

    Analogs

    1532049
    1532049

    Draw Identity 99% 90% 80% 70%

    Popular Name: L-glucose L-glucose

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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) -2.64 -8.15 -12.65 5 6 0 118 180.156 5 ↓
    Ref Reference (pH 7) -2.64 -9.9 -12.65 5 6 0 118 180.156 5 ↓
    Ref Reference (pH 7) -3.50 -9.13 -15.66 5 6 0 118 180.156 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Glycoursodeoxycholic acid Glycoursodeoxycholic acid

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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) 2.44 6.64 -44.02 3 6 -1 110 448.624 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Glycoursodeoxycholic acid Glycoursodeoxycholic acid

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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) 2.44 6.76 -43.41 3 6 -1 110 448.624 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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
    Hi High (pH 8-9.5) -4.87 -2.94 -109.41 2 5 -2 106 151.143 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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
    Hi High (pH 8-9.5) -4.87 -2.51 -105.16 2 5 -2 106 151.143 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Methyltetrahydrofolic acid 5-Methyltetrahydrofolic acid

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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) -2.42 4.8 -137.63 6 13 -2 208 457.447 9 ↓
    Mid Mid (pH 6-8) -2.42 4.84 -142.05 7 13 -1 210 458.455 9 ↓
    Lo Low (pH 4.5-6) -2.42 2.92 -94.98 8 13 0 207 459.463 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (NE)-3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[[N'-[(2,4-dimethylphenyl)methyl]hydrazino]m (NE)-3-amino-6-chloro-5-[(4-chlo…

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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) 3.97 8.04 -9.54 5 8 0 117 472.38 8 ↓
    Ref Reference (pH 7) 3.97 8.31 -9.56 5 8 0 117 472.38 8 ↓
    Lo Low (pH 4.5-6) 3.97 9.67 -8.37 5 8 0 117 472.38 8 ↓

    Analogs

    896658
    896658

    Draw Identity 99% 90% 80% 70%

    Popular Name: Metformin hydrochloride Metformin hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z81020-6-O HepG2 (Hepatoblastoma Cells) (cluster #6 Of 8), Other Other 270 1.02 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 270 1.02 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) -1.13 3.38 -9.57 5 5 0 89 129.167 3 ↓
    Mid Mid (pH 6-8) -1.26 2.21 -25.45 6 5 1 93 130.175 2 ↓
    Lo Low (pH 4.5-6) -1.13 3.29 -32.15 6 5 1 91 130.175 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: NADH NADH

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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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: protoporphyrin ix protoporphyrin ix

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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 2170 0.19 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50607 Z50607 Human Immunodeficiency Virus 1 2170 0.19 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) 7.70 18.94 -122.76 4 8 0 140 562.67 8 ↓
    Ref Reference (pH 7) 7.70 18.93 -122.4 4 8 0 140 562.67 8 ↓
    Ref Reference (pH 7) 7.70 18.9 -121.53 4 8 0 140 562.67 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: TPMPA TPMPA

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRR1-1-E GABA Receptor Rho-1 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 2220 0.79 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    GBRR1_HUMAN P24046 GABA Receptor Rho-1 Subunit, Human 2220 0.79 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(Z)-(3,5-dibromo-2,4-dihydroxy-phenyl)methyleneamino]-2-(2-naphthylamino)acetamide N-[(Z)-(3,5-dibromo-2,4-dihydrox…

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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) 5.02 4.23 -14.19 4 6 0 94 493.155 5 ↓
    Hi High (pH 8-9.5) 5.02 5.76 -97.49 2 6 -2 100 491.139 5 ↓
    Mid Mid (pH 6-8) 5.02 5 -37.83 3 6 -1 97 492.147 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3-dibutyl-5-[(2E,4E)-5-(1,3-dibutyl-4-hydroxy-2,6-dioxo-pyrimidin-5-yl)penta-2,4-dienylidene]hexah 1,3-dibutyl-5-[(2E,4E)-5-(1,3-di…

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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) 4.63 15.46 -31.49 0 10 -1 128 541.669 15 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: A 804598 A 804598

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.47 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    P2RX7_MOUSE Q9Z1M0 P2X Purinoceptor 7, Mouse 10 0.47 Binding ≤ 1μM
    P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 10 0.47 Binding ≤ 1μM
    P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 10 0.47 Binding ≤ 1μM
    P2RX7_MOUSE Q9Z1M0 P2X Purinoceptor 7, Mouse 10 0.47 Binding ≤ 10μM
    P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 10 0.47 Binding ≤ 10μM
    P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 10 0.47 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) 3.66 11.77 -35.76 1 5 -1 75 314.372 4 ↓
    Ref Reference (pH 7) 3.48 13.82 -12.17 2 5 0 73 315.38 5 ↓
    Hi High (pH 8-9.5) 3.66 13.67 -31.74 1 5 -1 78 314.372 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: A-740003 A-740003

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
    P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.28 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 19.9526231 0.31 Binding ≤ 1μM
    P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 19.9526231 0.31 Binding ≤ 10μM
    P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 156 0.27 Functional ≤ 10μM
    P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 18 0.31 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) 3.93 12.82 -44 2 9 -1 122 473.557 9 ↓
    Ref Reference (pH 7) 3.76 14.27 -16.14 3 9 0 121 474.565 10 ↓
    Ref Reference (pH 7) 3.76 12.04 -18.02 3 9 0 121 474.565 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: A-740003 A-740003

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
    P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.28 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 19.9526231 0.31 Binding ≤ 1μM
    P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 19.9526231 0.31 Binding ≤ 10μM
    P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 156 0.27 Functional ≤ 10μM
    P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 18 0.31 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) 3.93 12.83 -42.14 2 9 -1 122 473.557 9 ↓
    Ref Reference (pH 7) 3.76 13.91 -14.98 3 9 0 121 474.565 10 ↓
    Ref Reference (pH 7) 3.76 12.03 -17.11 3 9 0 121 474.565 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Amp-cpp lithium salt Amp-cpp lithium salt

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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

    Analogs

    8295117
    8295117

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC005813 DNC005813

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.35 Binding ≤ 10μM
    P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.30 Functional ≤ 10μM
    P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.28 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14 0.35 Binding ≤ 1μM
    AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14 0.35 Binding ≤ 10μM
    P2RX1_HUMAN P51575 P2X Purinoceptor 1, Human 200 0.30 Functional ≤ 10μM
    P2RX3_HUMAN P56373 P2X Purinoceptor 3, Human 740 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Amp-cpp lithium salt Amp-cpp lithium salt

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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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MM11253 MM11253

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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) 8.15 17.76 -50.67 0 2 -1 40 461.672 3 ↓

    Analogs

    36178975
    36178975
    38594934
    38594934
    39337603
    39337603
    39337614
    39337614
    39337622
    39337622

    Draw Identity 99% 90% 80% 70%

    Popular Name: n-Dodecanephosphonic acid n-Dodecanephosphonic acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LPAR1-2-E Lysophosphatidic Acid Receptor Edg-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1270 0.52 Binding ≤ 10μM
    LPAR2-1-E Lysophosphatidic Acid Receptor Edg-4 (cluster #1 Of 2), Eukaryotic Eukaryotes 1270 0.52 Binding ≤ 10μM
    LPAR3-2-E Lysophosphatidic Acid Receptor Edg-7 (cluster #2 Of 2), Eukaryotic Eukaryotes 303 0.57 Binding ≤ 10μM
    LPAR1-3-E Lysophosphatidic Acid Receptor Edg-2 (cluster #3 Of 4), Eukaryotic Eukaryotes 2638 0.49 Functional ≤ 10μM
    LPAR2-2-E Lysophosphatidic Acid Receptor Edg-4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2638 0.49 Functional ≤ 10μM
    LPAR3-2-E Lysophosphatidic Acid Receptor Edg-7 (cluster #2 Of 3), Eukaryotic Eukaryotes 654 0.54 Functional ≤ 10μM
    Z80390-7-O PC-3 (Prostate Carcinoma Cells) (cluster #7 Of 10), Other Other 2638 0.49 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 303 0.57 Binding ≤ 1μM
    LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 1270 0.52 Binding ≤ 10μM
    LPAR2_HUMAN Q9HBW0 Lysophosphatidic Acid Receptor Edg-4, Human 1270 0.52 Binding ≤ 10μM
    LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 1270 0.52 Binding ≤ 10μM
    LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 2638 0.49 Functional ≤ 10μM
    LPAR2_HUMAN Q9HBW0 Lysophosphatidic Acid Receptor Edg-4, Human 2638 0.49 Functional ≤ 10μM
    LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 2638 0.49 Functional ≤ 10μM
    Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 2638 0.49 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) 4.53 7.2 -38.25 1 3 -1 60 249.311 11 ↓
    Hi High (pH 8-9.5) 4.53 8.32 -123.32 0 3 -2 63 248.303 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dihydro-beta-erythroidine hydrobromide Dihydro-beta-erythroidine hydrob…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 3.66 0.59 Binding ≤ 1μM
    ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 3.66 0.59 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Methyl-5-(6-phenylpyridazin-3-yl)octahydropyrrolo[3,4-c]pyrrole 2-Methyl-5-(6-phenylpyridazin-3-…

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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) 3.02 9.26 -47.53 1 4 1 33 281.383 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Methyl-5-(6-phenylpyridazin-3-yl)octahydropyrrolo[3,4-c]pyrrole 2-Methyl-5-(6-phenylpyridazin-3-…

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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) 3.02 9.3 -47.14 1 4 1 33 281.383 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: TC2559difumarate TC2559difumarate

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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) 1.88 4.68 -40.33 2 3 1 39 207.297 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 21019-30-7; C08699; Methyllycaconitine 21019-30-7; C08699; Methyllycaco…

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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) 2.40 11.43 -41.12 3 12 1 146 683.819 10 ↓
    Hi High (pH 8-9.5) 2.40 10.76 -16.81 2 12 0 144 682.811 10 ↓

    Analogs

    8218947
    8218947
    8218951
    8218951

    Draw Identity 99% 90% 80% 70%

    Popular Name: PC(18:1(9Z)/0:0) PC(18:1(9Z)/0:0)

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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) 2.28 17.05 -50.76 1 8 0 105 521.676 25 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-Hydroxy-5-(1-hydroxy-2-(2-methyl-1-phenylpropan-2-ylamino)ethyl)phenyl)methanesulfonamide N-(2-Hydroxy-5-(1-hydroxy-2-(2-m…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.1 0.54 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
    Hi High (pH 8-9.5) 2.47 -0.07 -44.73 3 6 -1 101 377.486 8 ↓

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