UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35459111
35459111

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Popular Name: Decyl glucoside Decyl glucoside

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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 -1.21 -5.95 4 6 0 99 320.426 11 ↓

Analogs

8637880
8637880
12484934
12484934
12496764
12496764
12496767
12496767
12496774
12496774

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Popular Name: Retinol Retinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LACB-1-E Beta-lactoglobulin (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.50 Binding ≤ 10μM
RET1-1-E Cellular Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET2-1-E Cellular Retinol-binding Protein II (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET3-1-E Interstitial Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET4-1-E Plasma Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET5-1-E Cellular Retinol-binding Protein III (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET7-1-E Cellular Retinol-binding Protein IV (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LACB_BOVIN P02754 Beta-lactoglobulin, Bovin 36 0.50 Binding ≤ 1μM
RET1_HUMAN P09455 Cellular Retinol-binding Protein, Human 70 0.48 Binding ≤ 1μM
RET2_HUMAN P50120 Cellular Retinol-binding Protein II, Human 70 0.48 Binding ≤ 1μM
RET5_HUMAN P82980 Cellular Retinol-binding Protein III, Human 70 0.48 Binding ≤ 1μM
RET7_HUMAN Q96R05 Cellular Retinol-binding Protein IV, Human 70 0.48 Binding ≤ 1μM
RET3_HUMAN P10745 Interstitial Retinol-binding Protein, Human 70 0.48 Binding ≤ 1μM
RET4_HUMAN P02753 Plasma Retinol-binding Protein, Human 70 0.48 Binding ≤ 1μM
LACB_BOVIN P02754 Beta-lactoglobulin, Bovin 36 0.50 Binding ≤ 10μM
RET1_HUMAN P09455 Cellular Retinol-binding Protein, Human 70 0.48 Binding ≤ 10μM
RET2_HUMAN P50120 Cellular Retinol-binding Protein II, Human 70 0.48 Binding ≤ 10μM
RET5_HUMAN P82980 Cellular Retinol-binding Protein III, Human 70 0.48 Binding ≤ 10μM
RET7_HUMAN Q96R05 Cellular Retinol-binding Protein IV, Human 70 0.48 Binding ≤ 10μM
RET3_HUMAN P10745 Interstitial Retinol-binding Protein, Human 70 0.48 Binding ≤ 10μM
RET4_HUMAN P02753 Plasma Retinol-binding Protein, Human 70 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) 5.92 9.9 -4.1 1 1 0 20 286.459 5 ↓

Analogs

4353142
4353142
4353143
4353143
16029708
16029708
1532709
1532709

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Popular Name: D-Ribono-1,4-lactone D-Ribono-1,4-lactone

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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) -2.34 -5.11 -13.48 3 5 0 87 148.114 1 ↓
Ref Reference (pH 7) -2.34 -6.62 -12.08 3 5 0 87 148.114 1 ↓
Mid Mid (pH 6-8) -1.86 -7.7 -50.2 3 5 -1 93 147.106 1 ↓

Analogs

4787862
4787862
4787865
4787865
4787868
4787868
4787871
4787871
895331
895331

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Popular Name: N-Acetyl-D-mannosamine N-Acetyl-D-mannosamine

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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) -3.08 -9.59 -13.35 5 7 0 119 221.209 2 ↓

Analogs

8218788
8218788

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Popular Name: Melezitose Melezitose

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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) -4.90 -23.65 -19.26 11 16 0 269 504.438 8 ↓

Analogs

3872686
3872686

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Popular Name: 6-GINGEROL 6-GINGEROL

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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 6.04 -12.03 2 4 0 67 294.391 10 ↓

Analogs

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Popular Name: CPD-13455; justicidin B CPD-13455; justicidin B

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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 1.62 -17.14 0 6 0 63 364.353 3 ↓

Analogs

1258940
1258940

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Popular Name: 4-Aminobenzyl alcohol 4-Aminobenzyl alcohol

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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) 0.35 -0.3 -5.03 3 2 0 46 123.155 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Galangin Galangin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 863 0.42 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 966 0.42 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 966 0.42 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 3150 0.39 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 6900 0.36 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5900 0.37 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 77 0.50 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.52 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 863 0.42 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 966 0.42 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 966 0.42 Binding ≤ 1μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 25 0.53 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 863 0.42 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 966 0.42 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 966 0.42 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3150 0.39 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 6900 0.36 Binding ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 25 0.53 Binding ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 5900 0.37 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 1800 0.40 Binding ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 77 0.50 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 40 0.52 ADME/T ≤ 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) 2.65 2.03 -10.35 3 5 0 91 270.24 1 ↓
Hi High (pH 8-9.5) 2.65 2.85 -56.02 2 5 -1 94 269.232 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Fisetin Fisetin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 790 0.41 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 790 0.41 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 790 0.41 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 790 0.41 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.35 Binding ≤ 10μM
CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.40 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 420 0.43 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 420 0.43 Binding ≤ 10μM
LOX12-2-E Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic Eukaryotes 950 0.40 Binding ≤ 10μM
LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 1400 0.39 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.40 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 4100 0.36 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 4330 0.36 Binding ≤ 10μM
Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 570 0.42 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 8200 0.34 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 200 0.45 Functional ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 8500 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 950 0.40 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 790 0.41 Binding ≤ 1μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 570 0.42 Binding ≤ 1μM
CDK6_HUMAN Q00534 Cyclin-dependent Kinase 6, Human 850 0.40 Binding ≤ 1μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 1000 0.40 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 790 0.41 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 790 0.41 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 790 0.41 Binding ≤ 1μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 420 0.43 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 420 0.43 Binding ≤ 1μM
Q965D6_PLAFA Q965D6 3-oxoacyl-acyl-carrier Protein Reductase, Plafa 4100 0.36 Binding ≤ 10μM
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 950 0.40 Binding ≤ 10μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 1400 0.39 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 790 0.41 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 5000 0.35 Binding ≤ 10μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 570 0.42 Binding ≤ 10μM
CDK6_HUMAN Q00534 Cyclin-dependent Kinase 6, Human 850 0.40 Binding ≤ 10μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 1000 0.40 Binding ≤ 10μM
Q965D7_PLAFA Q965D7 Fatty Acid Synthase, Plafa 2000 0.38 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 790 0.41 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 790 0.41 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 790 0.41 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 420 0.43 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 420 0.43 Binding ≤ 10μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 8500 0.34 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 4330 0.36 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6500 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 200 0.45 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) 1.97 -1.09 -11.69 4 6 0 111 286.239 1 ↓
Hi High (pH 8-9.5) 1.97 -0.3 -54.07 3 6 -1 114 285.231 1 ↓

Analogs

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Popular Name: alpha-santalol alpha-santalol

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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) 4.07 6.73 -2.9 1 1 0 20 220.356 4 ↓

Analogs

17002804
17002804

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Popular Name: alpha-Santal-10-en-12-ol alpha-Santal-10-en-12-ol

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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) 4.07 6.72 -2.91 1 1 0 20 220.356 4 ↓

Analogs

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Popular Name: D-LACTITOL MONOHYDRATE D-LACTITOL MONOHYDRATE

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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) -4.70 -18.02 -14.27 9 11 0 201 344.313 8 ↓

Analogs

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Popular Name: Phenanthrene Phenanthrene

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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) 4.30 8.89 -5.28 0 0 0 0 178.234 0 ↓

Analogs

30731360
30731360
40164684
40164684
40164738
40164738
40164743
40164743
40164936
40164936

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Popular Name: 1,2-Dioctanoyl-sn-glycerol 1,2-Dioctanoyl-sn-glycerol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 2930 0.32 Binding ≤ 10μM
KPCL-1-E Protein Kinase C Eta (cluster #1 Of 4), Eukaryotic Eukaryotes 15 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCL_MOUSE P23298 Protein Kinase C Eta, Mouse 14.5 0.46 Binding ≤ 1μM
KPCL_MOUSE P23298 Protein Kinase C Eta, Mouse 14.5 0.46 Binding ≤ 10μM
KPCG_RAT P63319 Protein Kinase C Gamma, Rat 2930 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) 5.69 2.62 -8.77 1 5 0 72 344.492 18 ↓

Analogs

22061499
22061499
33955641
33955641
8637880
8637880
12484934
12484934
12496764
12496764

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Popular Name: 13-Cis-retinol 13-Cis-retinol

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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) 5.92 9.88 -3.71 1 1 0 20 286.459 5 ↓

Analogs

13509078
13509078
22066345
22066345
4096952
4096952
4228262
4228262

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Popular Name: 13-CIS-RETINAL 13-CIS-RETINAL

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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) 6.38 12.2 -7.71 0 1 0 17 284.443 5 ↓

Analogs

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Popular Name: RHAMNETIN RHAMNETIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 7800 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 7800 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) 2.22 -0.74 -12.4 4 7 0 120 316.265 2 ↓
Hi High (pH 8-9.5) 2.22 0.25 -52.59 3 7 -1 123 315.257 2 ↓
Mid Mid (pH 6-8) 2.22 -0.4 -54.62 3 7 -1 123 315.257 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Turanose Turanose

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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) -4.79 -16.25 -19.66 8 11 0 197 342.297 8 ↓
Ref Reference (pH 7) -4.45 -17.15 -12.45 8 11 0 197 342.297 8 ↓
Hi High (pH 8-9.5) -4.79 -15.49 -66.22 7 11 -1 200 341.289 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Diphyllin Diphyllin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 7200 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 7200 0.26 ADME/T ≤ 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 5.65 -15.74 1 7 0 83 380.352 3 ↓
Hi High (pH 8-9.5) 3.66 6.41 -41.24 0 7 -1 86 379.344 3 ↓

Analogs

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Popular Name: 1-propanaminium, 3-amino-N,N,N-tris(3-aminopropyl)-; CPD-13493; tetrakis(3-aminopropyl)ammonium 1-propanaminium, 3-amino-N,N,N-t…

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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) -5.47 -2.58 -30.81 8 5 1 104 246.423 12 ↓
Lo Low (pH 4.5-6) -5.47 -2.2 -103.97 9 5 2 106 247.431 12 ↓
Lo Low (pH 4.5-6) -5.47 -1.81 -183.15 10 5 3 107 248.439 12 ↓

Analogs

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Popular Name: LACTAMIDE LACTAMIDE

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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) -1.23 -3.8 -11.84 3 3 0 63 89.094 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LACTAMIDE LACTAMIDE

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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) -1.23 -3.85 -8.49 3 3 0 63 89.094 1 ↓

Analogs

3977894
3977894
4096845
4096845
4098556
4098556
4175638
4175638
4349341
4349341

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Popular Name: Hyperoside Hyperoside

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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) -0.36 -9.35 -19.37 8 12 0 211 464.379 4 ↓

Analogs

2545114
2545114
2597049
2597049
3606262
3606262
3830678
3830678
3830679
3830679

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Popular Name: L-GALACTOSE L-GALACTOSE

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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 -10.01 -7.84 5 6 0 110 180.156 1 ↓

Analogs

4557376
4557376
4557377
4557377
5742781
5742781

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Popular Name: Sakuranin Sakuranin

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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) 0.40 -3.93 -12.64 5 10 0 155 448.424 5 ↓

Analogs

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Popular Name: Butyl acetate Butyl acetate

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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) 1.82 4.67 -4.91 0 2 0 26 116.16 4 ↓

Analogs

32840814
32840814

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Popular Name: MG(0:0/16:0/0:0) MG(0:0/16:0/0:0)

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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) 6.09 -0.33 -7.92 2 4 0 66 330.509 18 ↓

Analogs

5158849
5158849
5767128
5767128
5767141
5767141
5767264
5767264
5767272
5767272

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Popular Name: alpha-Bisabolol alpha-Bisabolol

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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) 4.68 0.88 -1.76 1 1 0 20 222.372 4 ↓

Analogs

16051948
16051948
16051949
16051949
32786364
32786364
32786368
32786368
40164306
40164306

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Popular Name: C-16 Ceramide C-16 Ceramide

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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) 9.77 17.66 -6.98 3 4 0 70 537.914 30 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tripalmitin tripalmitin

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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) 10.67 38.95 -9.43 0 6 0 79 807.339 50 ↓

Analogs

5824770
5824770
14556357
14556357
31334855
31334855
33953406
33953406

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Popular Name: Pseudoionone Pseudoionone

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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) 3.90 3.44 -5.11 0 1 0 17 192.302 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: sophorose sophorose

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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) -4.30 -14.62 -15.27 8 11 0 197 342.297 8 ↓

Analogs

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Popular Name: Chitin Chitin

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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) -5.57 -18.99 -37.57 11 19 0 295 627.597 10 ↓
Ref Reference (pH 7) -5.18 -30.58 -31.69 11 19 0 306 627.597 10 ↓

Analogs

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Popular Name: Valencene Valencene

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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) 5.01 8.6 -0.53 0 0 0 0 204.357 1 ↓

Analogs

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Popular Name: 1-HYDROXY-2-BUTANONE 1-HYDROXY-2-BUTANONE

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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) -0.27 -3.35 -15.46 1 2 0 37 88.106 2 ↓

Analogs

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Popular Name: Crotyl alcohol Crotyl alcohol

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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 0.13 -3.03 1 1 0 20 72.107 1 ↓

Analogs

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Popular Name: 3-Octen-2-one 3-Octen-2-one

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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) 2.56 5.76 -5.02 0 1 0 17 126.199 4 ↓
Ref Reference (pH 7) 2.56 5.73 -4.35 0 1 0 17 126.199 4 ↓

Analogs

4972803
4972803
4972805
4972805
5275254
5275254
5275294
5275294
5275632
5275632

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Popular Name: 5alpha-Androstane-3alpha,17beta-diol 5alpha-Androstane-3alpha,17beta-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7010 0.34 Functional ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 1867 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 1867 0.38 Binding ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 7010 0.34 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) 3.61 4.66 -3.33 2 2 0 40 292.463 0 ↓

Analogs

40164738
40164738
40164743
40164743
40164936
40164936
43284771
43284771
8214428
8214428

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Popular Name: DG(16:0/16:0/0:0) DG(16:0/16:0/0:0)

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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) 9.91 24.49 -8.34 1 5 0 73 568.924 34 ↓

Analogs

43552983
43552983
8860496
8860496

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Popular Name: Cer(d18:0/16:0) Cer(d18:0/16:0)

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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) 9.81 17.74 -7.11 3 4 0 70 539.93 31 ↓

Analogs

6092516
6092516
39293617
39293617
39329865
39329865
39329867
39329867
44198529
44198529

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Popular Name: 3-Phenoxybenzyl alcohol 3-Phenoxybenzyl alcohol

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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 4.73 -6.91 1 2 0 29 200.237 3 ↓

Analogs

5529981
5529981
4063366
4063366
4063367
4063367

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Popular Name: Androst-4-en-19-al,3,17-dioxo- Androst-4-en-19-al,3,17-dioxo-

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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) 2.33 2.22 -13.02 0 3 0 51 300.398 1 ↓

Analogs

5529981
5529981
4063366
4063366
4063367
4063367

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Popular Name: Androst-4-en-19-al,3,17-dioxo- Androst-4-en-19-al,3,17-dioxo-

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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) 2.33 2.33 -13.35 0 3 0 51 300.398 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Androst-4-en-19-al,3,17-dioxo- Androst-4-en-19-al,3,17-dioxo-

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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) 2.33 2.22 -11.05 0 3 0 51 300.398 1 ↓

Analogs

5529981
5529981
4063366
4063366
4063367
4063367

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Popular Name: Androst-4-en-19-al,3,17-dioxo- Androst-4-en-19-al,3,17-dioxo-

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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) 2.33 2.36 -13.69 0 3 0 51 300.398 1 ↓

Analogs

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Popular Name: 2,5-Dichloro-1,4-benzoquinone 2,5-Dichloro-1,4-benzoquinone

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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) 1.77 3.84 -4.03 0 2 0 34 176.986 0 ↓

Analogs

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Popular Name: trans-2-Octenal trans-2-Octenal

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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) 3.34 2.29 -5.98 0 1 0 17 126.199 5 ↓

Analogs

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Popular Name: Permethrin Permethrin

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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 13.77 -6.43 0 3 0 36 391.294 7 ↓

Analogs

1530800
1530800
32153077
32153077

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Popular Name: Malathion Malathion

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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 11.04 -17.77 0 6 0 71 330.364 11 ↓

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