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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

4400
4400

Draw Identity 99% 90% 80% 70%

Popular Name: ABACAVIR SULFATE ABACAVIR SULFATE

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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 5300 0.35 Binding ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 5600 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9600 0.33 Functional ≤ 10μM
Z50612-2-O Moloney Murine Sarcoma Virus (cluster #2 Of 2), Other Other 8800 0.34 Functional ≤ 10μM
Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 7300 0.34 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 320 0.43 Functional ≤ 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 5300 0.35 Binding ≤ 10μM
Z50606 Z50606 Hepatitis B Virus 2600 0.37 Functional ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 320 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 4800 0.35 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 3000 0.37 Functional ≤ 10μM
Z50612 Z50612 Moloney Murine Sarcoma Virus 8800 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) 1.22 5.36 -10.23 4 7 0 102 286.339 4 ↓
Lo Low (pH 4.5-6) 1.22 5.75 -28.77 5 7 1 103 287.347 4 ↓

Analogs

4400
4400

Draw Identity 99% 90% 80% 70%

Popular Name: ABACAVIR SULFATE ABACAVIR SULFATE

Find On: PubMed — Wikipedia — Google

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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) 1.22 5.28 -10.07 4 7 0 102 286.339 4 ↓

Analogs

189385
189385
1676342
1676342

Draw Identity 99% 90% 80% 70%

Popular Name: ACEDAPSONE ACEDAPSONE

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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) 1.22 3.04 -20.08 2 6 0 92 332.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetaminophen Acetaminophen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
CAH12-4-E Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic Eukaryotes 4100 0.69 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 9230 0.64 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 6200 0.66 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 7100 0.66 Binding ≤ 10μM
CAH7-4-E Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic Eukaryotes 9100 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 9230 0.64 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 10000 0.64 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 6200 0.66 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 7100 0.66 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 9100 0.64 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4100 0.69 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) 0.68 0.54 -10.06 2 3 0 49 151.165 1 ↓

Analogs

4217364
4217364

Draw Identity 99% 90% 80% 70%

Popular Name: Acetazolamide Acetazolamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 60 0.78 Binding ≤ 10μM
CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 9 0.87 Binding ≤ 10μM
P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 12 0.85 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 481 0.68 Binding ≤ 10μM
B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 16 0.84 Binding ≤ 10μM
C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 74 0.77 Binding ≤ 10μM
CAH1-10-E Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic Eukaryotes 900 0.65 Binding ≤ 10μM
CAH10-2-E Carbonic Anhydrase-related Protein 10 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH11-2-E Carbonic Anhydrase-related Protein 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 6 0.89 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 490 0.68 Binding ≤ 10μM
CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 72 0.77 Binding ≤ 10μM
CAH2-11-E Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 72 0.77 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 54 0.78 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 16 0.84 Binding ≤ 10μM
CAH8-2-E Carbonic Anhydrase-related Protein 8 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
Q2PCB5-1-E Carbonic Anhydrase (cluster #1 Of 2), Eukaryotic Eukaryotes 5720 0.56 Binding ≤ 10μM
CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic Eukaryotes 250 0.71 Functional ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.92 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.77 Functional ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.82 Functional ≤ 10μM
CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 83 0.76 Binding ≤ 10μM
Q3I4V7-2-F Carbonic Anhydrase 2 (cluster #2 Of 4), Fungal Fungi 10 0.86 Binding ≤ 10μM
Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 40 0.80 Binding ≤ 10μM
Q6FTL6-1-F Carbonic Anhydrase (cluster #1 Of 1), Fungal Fungi 11 0.86 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 16 0.84 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 74 0.77 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 82.6 0.76 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 60 0.78 Binding ≤ 1μM
Q6FTL6_CANGA Q6FTL6 Carbonic Anhydrase, Canga 11 0.86 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 130 0.74 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 9 0.87 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 20 0.83 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 72 0.77 Binding ≤ 1μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 10 0.86 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.8 0.98 Binding ≤ 1μM
CAH2_BOVIN P00921 Carbonic Anhydrase II, Bovin 16 0.84 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.8 0.98 Binding ≤ 1μM
CAH2_RAT P27139 Carbonic Anhydrase II, Rat 12 0.85 Binding ≤ 1μM
CAH3_RAT P14141 Carbonic Anhydrase III, Rat 12 0.85 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.8 0.98 Binding ≤ 1μM
CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 12 0.85 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 120 0.75 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.8 0.98 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.8 0.98 Binding ≤ 1μM
CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 12 0.85 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.8 0.98 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 58 0.78 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.8 0.98 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 58 0.78 Binding ≤ 1μM
CAH6_BOVIN P18915 Carbonic Anhydrase VI, Bovin 16 0.84 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.8 0.98 Binding ≤ 1μM
CAH7_MOUSE Q9ERQ8 Carbonic Anhydrase VII, Mouse 16 0.84 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.8 0.98 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.8 0.98 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 17 0.84 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.8 0.98 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.8 0.98 Binding ≤ 1μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.8 0.98 Binding ≤ 1μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.8 0.98 Binding ≤ 1μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.8 0.98 Binding ≤ 1μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 100 0.75 Binding ≤ 1μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 250 0.71 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 16 0.84 Binding ≤ 10μM
Q6FTL6_CANGA Q6FTL6 Carbonic Anhydrase, Canga 11 0.86 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 1430 0.63 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 130 0.74 Binding ≤ 10μM
Q2PCB5_DICLA Q2PCB5 Carbonic Anhydrase, Dicla 5720 0.56 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 9 0.87 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 74 0.77 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 82.6 0.76 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 20 0.83 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 72 0.77 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 10 0.86 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.8 0.98 Binding ≤ 10μM
CAH2_BOVIN P00921 Carbonic Anhydrase II, Bovin 16 0.84 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.8 0.98 Binding ≤ 10μM
CAH2_RAT P27139 Carbonic Anhydrase II, Rat 12 0.85 Binding ≤ 10μM
CAH3_RAT P14141 Carbonic Anhydrase III, Rat 12 0.85 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.8 0.98 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.8 0.98 Binding ≤ 10μM
CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 12 0.85 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 120 0.75 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.8 0.98 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.8 0.98 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 58 0.78 Binding ≤ 10μM
CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 12 0.85 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.8 0.98 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 58 0.78 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.8 0.98 Binding ≤ 10μM
CAH6_BOVIN P18915 Carbonic Anhydrase VI, Bovin 16 0.84 Binding ≤ 10μM
CAH7_MOUSE Q9ERQ8 Carbonic Anhydrase VII, Mouse 16 0.84 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.8 0.98 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.8 0.98 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 1050 0.64 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.8 0.98 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.8 0.98 Binding ≤ 10μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.8 0.98 Binding ≤ 10μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.8 0.98 Binding ≤ 10μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.8 0.98 Binding ≤ 10μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 100 0.75 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 250 0.71 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 250 0.71 Functional ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 0.85 Functional ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 70 0.77 Functional ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 25 0.82 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) -1.15 -4.36 -19.16 3 7 0 115 222.251 2 ↓
Mid Mid (pH 6-8) -1.15 -3.88 -51.46 2 7 -1 113 221.243 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetohydroxamic acid Acetohydroxamic acid

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 47 2.05 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 47 2.05 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 47 2.05 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) -0.86 -1.54 -12.98 2 3 0 49 75.067 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetylcholine chloride Acetylcholine chloride

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA2-3-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 3509 0.76 Binding ≤ 10μM
ACHB2-3-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
ACHB4-4-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #4 Of 7), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
ACHD-2-E Acetylcholine Receptor Protein Delta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.74 Binding ≤ 10μM
ACHP-1-E Acetylcholine-binding Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 3162 0.77 Binding ≤ 10μM
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 770 0.86 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 220 0.93 Binding ≤ 10μM
ACM5-1-E Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic Eukaryotes 790 0.85 Binding ≤ 10μM
ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8900 0.71 Functional ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 4000 0.76 Functional ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 1.26 Functional ≤ 10μM
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic Eukaryotes 220 0.93 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 1.19 Functional ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 1.12 Functional ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 3), Eukaryotic Eukaryotes 630 0.87 Functional ≤ 10μM
Z104281-1-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #1 Of 2), Other Other 41 1.03 Binding ≤ 10μM
Z104286-1-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #1 Of 2), Other Other 11 1.11 Binding ≤ 10μM
Z104287-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 3), Other Other 881 0.85 Binding ≤ 10μM
Z104289-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 2), Other Other 83 0.99 Binding ≤ 10μM
Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 8 1.13 Binding ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 12 1.11 Binding ≤ 10μM
Z102306-2-O Aorta (cluster #2 Of 6), Other Other 1000 0.84 Functional ≤ 10μM
Z104287-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 8700 0.71 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 43 1.03 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 12 1.11 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 770 0.86 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 220 0.93 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 790 0.85 Binding ≤ 1μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 180 0.94 Binding ≤ 1μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 180 0.94 Binding ≤ 1μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 180 0.94 Binding ≤ 1μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 11 1.11 Binding ≤ 1μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 41 1.03 Binding ≤ 1μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 620 0.87 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 37.7 1.04 Binding ≤ 1μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 83 0.99 Binding ≤ 1μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 43 1.03 Binding ≤ 10μM
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 3162.27766 0.77 Binding ≤ 10μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 12 1.11 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 770 0.86 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 220 0.93 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 790 0.85 Binding ≤ 10μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 180 0.94 Binding ≤ 10μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 3509 0.76 Binding ≤ 10μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 180 0.94 Binding ≤ 10μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 180 0.94 Binding ≤ 10μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 11 1.11 Binding ≤ 10μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 41 1.03 Binding ≤ 10μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 620 0.87 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 37.7 1.04 Binding ≤ 10μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 83 0.99 Binding ≤ 10μM
Z102306 Z102306 Aorta 1000 0.84 Functional ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.1 1.25 Functional ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 220 0.93 Functional ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 3.2 1.19 Functional ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 10 1.12 Functional ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 1.2 1.25 Functional ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 8900 0.71 Functional ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 4000 0.76 Functional ≤ 10μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 8700 0.71 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) -3.56 6.42 -34.1 0 3 1 26 146.21 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acyclovir Acyclovir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101794-1-O Felid Herpesvirus 1 (cluster #1 Of 1), Other Other 1000 0.53 Functional ≤ 10μM
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 9600 0.44 Functional ≤ 10μM
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 7600 0.45 Functional ≤ 10μM
Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 6900 0.45 Functional ≤ 10μM
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 900 0.53 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 4900 0.46 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 7500 0.45 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 90 0.62 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 384 0.56 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 990 0.53 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 20 0.67 Functional ≤ 10μM
Z80040-1-O BHK-21 (Kidney Cells) (cluster #1 Of 1), Other Other 2000 0.50 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 5000 0.46 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 2900 0.48 Functional ≤ 10μM
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 7540 0.45 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 900 0.53 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8100 0.45 Functional ≤ 10μM
Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 8710 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80040 Z80040 BHK-21 (Kidney Cells) 2000 0.50 Functional ≤ 10μM
Z101794 Z101794 Felid Herpesvirus 1 1000 0.53 Functional ≤ 10μM
Z80942 Z80942 HEL (Embryonic Lung Cells) 1100 0.52 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 110 0.61 Functional ≤ 10μM
Z50606 Z50606 Hepatitis B Virus 20 0.67 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 1100 0.52 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 1100 0.52 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 100 0.61 Functional ≤ 10μM
Z50515 Z50515 Human Herpesvirus 2 1000 0.53 Functional ≤ 10μM
Z50527 Z50527 Human Herpesvirus 3 3640 0.48 Functional ≤ 10μM
Z50518 Z50518 Human Herpesvirus 4 1100 0.52 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 3690 0.48 Functional ≤ 10μM
Z50517 Z50517 Human Herpesvirus 5 Strain AD169 1000 0.53 Functional ≤ 10μM
Z80291 Z80291 MRC5 (Embryonic Lung Fibroblast Cells) 2500 0.49 Functional ≤ 10μM
Z80414 Z80414 Raji (B-lymphoblastic Cells) 2900 0.48 Functional ≤ 10μM
Z50600 Z50600 Vaccinia Virus 384 0.56 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 100 0.61 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) -1.61 -0.6 -19.69 4 8 0 119 225.208 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Adenine Adenine

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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) 0.24 2.02 -9.53 3 5 0 80 135.13 0 ↓

Analogs

3201876
3201876
3201878
3201878
3830179
3830179
3978047
3978047
3978049
3978049

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Popular Name: Adenosine Adenosine

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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 5 0.61 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.37 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.48 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.50 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.48 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.50 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 6000 0.38 Functional ≤ 10μM
Z50588-2-O Canis Familiaris (cluster #2 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 700 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10 0.59 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 30 0.55 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 37 0.55 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 100 0.52 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10 0.59 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 30 0.55 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 37 0.55 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 100 0.52 Binding ≤ 10μM
ADK_TOXGO Q9TVW2 Adenosine Kinase, Toxgo 8900 0.37 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 310 0.48 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 150 0.50 Functional ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 700 0.45 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1040 0.44 Functional ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 150 0.50 Functional ≤ 10μM
Z50588 Z50588 Canis Familiaris 0.12 0.73 Functional ≤ 10μM
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 700 0.45 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 5940 0.39 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) -0.85 -4.39 -15.03 5 9 0 140 267.245 2 ↓

Analogs

2576822
2576822

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-Dihydroxyphenyl)-2-(methylamino)ethanone hydrochloride 1-(3,4-Dihydroxyphenyl)-2-(methy…

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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) 0.28 -1.96 -11.03 3 4 0 70 181.191 3 ↓
Hi High (pH 8-9.5) 0.28 -1.03 -43.78 2 4 -1 72 180.183 3 ↓

Analogs

36378486
36378486
4172330
4172330
4245690
4245690

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Popular Name: ALCLOMETAZONE DIPROPIONATE ALCLOMETAZONE DIPROPIONATE

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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) 4.52 12.1 -15.92 1 7 0 107 521.05 8 ↓

Analogs

36378486
36378486
4172330
4172330
4245690
4245690

Draw Identity 99% 90% 80% 70%

Popular Name: ALCLOMETAZONE DIPROPIONATE ALCLOMETAZONE DIPROPIONATE

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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) 4.52 12.28 -17.57 1 7 0 107 521.05 8 ↓

Analogs

4245690
4245690
8035403
8035403
15449288
15449288

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Popular Name: ALCLOMETAZONE DIPROPIONATE ALCLOMETAZONE DIPROPIONATE

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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) 4.52 12.98 -17.1 1 7 0 107 521.05 8 ↓

Analogs

15449288
15449288
15449289
15449289
36378486
36378486
4172330
4172330
4245690
4245690

Draw Identity 99% 90% 80% 70%

Popular Name: ALCLOMETAZONE DIPROPIONATE ALCLOMETAZONE DIPROPIONATE

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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) 4.52 13.57 -21.14 1 7 0 107 521.05 8 ↓

Analogs

4172334
4172334

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Popular Name: ALGESTONE ACETOPHENIDE ALGESTONE ACETOPHENIDE

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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) 5.06 13.39 -10.56 0 4 0 53 448.603 2 ↓

Analogs

4172334
4172334

Draw Identity 99% 90% 80% 70%

Popular Name: ALGESTONE ACETOPHENIDE ALGESTONE ACETOPHENIDE

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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) 5.06 12.05 -8.91 0 4 0 53 448.603 2 ↓

Analogs

4172334
4172334

Draw Identity 99% 90% 80% 70%

Popular Name: ALGESTONE ACETOPHENIDE ALGESTONE ACETOPHENIDE

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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) 5.06 13.26 -10.21 0 4 0 53 448.603 2 ↓

Analogs

4172334
4172334

Draw Identity 99% 90% 80% 70%

Popular Name: ALGESTONE ACETOPHENIDE ALGESTONE ACETOPHENIDE

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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) 5.06 13.29 -8.77 0 4 0 53 448.603 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Allantoin Allantoin

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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) -2.03 -7.26 -11.05 5 7 0 113 158.117 1 ↓
Hi High (pH 8-9.5) -2.78 -13.65 -13.6 5 7 0 120 158.117 1 ↓
Hi High (pH 8-9.5) -2.78 -12.06 -35.62 6 7 1 122 159.125 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Allantoin Allantoin

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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) -2.03 -7.26 -11.03 5 7 0 113 158.117 1 ↓
Hi High (pH 8-9.5) -2.78 -12.09 -35.58 6 7 1 122 159.125 1 ↓
Hi High (pH 8-9.5) -2.78 -13.67 -13.57 5 7 0 120 158.117 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Allopurinol Allopurinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 8300 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 260 0.92 Binding ≤ 1μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 180 0.94 Binding ≤ 1μM
XDH_RAT P22985 Xanthine Dehydrogenase/oxidase, Rat 753 0.86 Binding ≤ 1μM
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 1600 0.81 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 180 0.94 Binding ≤ 10μM
XDH_RAT P22985 Xanthine Dehydrogenase/oxidase, Rat 753 0.86 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) -0.53 0.97 -12.87 2 5 0 74 136.114 0 ↓
Mid Mid (pH 6-8) -0.08 -1.12 -39.12 1 5 -1 78 135.106 0 ↓
Mid Mid (pH 6-8) -0.08 -0.99 -43.93 1 5 -1 78 135.106 0 ↓

Analogs

4095858
4095858
5765114
5765114
5765115
5765115
5921400
5921400
9213625
9213625

Draw Identity 99% 90% 80% 70%

Popular Name: alpha-TOCHOPHEROL alpha-TOCHOPHEROL

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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) 9.04 15.88 -4.71 1 2 0 29 430.717 12 ↓

Analogs

4095858
4095858
5765114
5765114
5765115
5765115
5921400
5921400
9213625
9213625

Draw Identity 99% 90% 80% 70%

Popular Name: Vitamin E Vitamin E

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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) 9.04 15.94 -4.65 1 2 0 29 430.717 12 ↓

Analogs

4095858
4095858
5765114
5765114
5765115
5765115
5921400
5921400
9213625
9213625

Draw Identity 99% 90% 80% 70%

Popular Name: alpha-TOCHOPHEROL alpha-TOCHOPHEROL

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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) 9.04 15.87 -4.66 1 2 0 29 430.717 12 ↓

Analogs

4095858
4095858
5765114
5765114
5765115
5765115
5921400
5921400
9213625
9213625

Draw Identity 99% 90% 80% 70%

Popular Name: alpha-TOCHOPHEROL alpha-TOCHOPHEROL

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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) 9.04 15.93 -4.75 1 2 0 29 430.717 12 ↓

Analogs

4172337
4172337
11616507
11616507
11616508
11616508
34581557
34581557

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Popular Name: alpha-TOCHOPHERYL ACETATE alpha-TOCHOPHERYL 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) 8.96 19.84 -8.46 0 3 0 36 472.754 14 ↓

Analogs

4172337
4172337
11616507
11616507
11616508
11616508
34581557
34581557

Draw Identity 99% 90% 80% 70%

Popular Name: alpha-TOCHOPHERYL ACETATE alpha-TOCHOPHERYL 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) 8.96 19.81 -8.63 0 3 0 36 472.754 14 ↓

Analogs

4172337
4172337
11616507
11616507
11616508
11616508
34581557
34581557

Draw Identity 99% 90% 80% 70%

Popular Name: alpha-TOCHOPHERYL ACETATE alpha-TOCHOPHERYL 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) 8.96 19.83 -8.59 0 3 0 36 472.754 14 ↓

Analogs

4172337
4172337
11616507
11616507
11616508
11616508
34581557
34581557

Draw Identity 99% 90% 80% 70%

Popular Name: alpha-TOCHOPHERYL ACETATE alpha-TOCHOPHERYL 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) 8.96 19.8 -8.64 0 3 0 36 472.754 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Althiazide Althiazide

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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) 1.10 -2.27 -17.08 4 7 0 118 383.904 5 ↓
Hi High (pH 8-9.5) 1.10 -2.56 -44.98 3 7 -1 120 382.896 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Althiazide Althiazide

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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) 1.10 -2.26 -17.43 4 7 0 118 383.904 5 ↓
Hi High (pH 8-9.5) 1.10 -2.57 -45.41 3 7 -1 120 382.896 5 ↓

Analogs

1727
1727
3814420
3814420

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Popular Name: ALTRENOGEST ALTRENOGEST

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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) 3.62 0.32 -8.26 1 2 0 37 310.437 2 ↓

Analogs

4655076
4655076
4655077
4655077
4655081
4655081
4655082
4655082
4655083
4655083

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Popular Name: ALTRENOGEST ALTRENOGEST

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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) 3.62 8.8 -8.13 1 2 0 37 310.437 2 ↓

Analogs

1727
1727
3814420
3814420

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Popular Name: ALTRENOGEST ALTRENOGEST

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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) 3.62 8.6 -8.08 1 2 0 37 310.437 2 ↓

Analogs

1727
1727
3814420
3814420

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Popular Name: ALTRENOGEST ALTRENOGEST

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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) 3.62 8.83 -7.89 1 2 0 37 310.437 2 ↓

Analogs

1900
1900
1446096
1446096
1584938
1584938
1708611
1708611
1708612
1708612

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Popular Name: Altretamine Altretamine

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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) 2.18 11.48 -8.91 0 6 0 48 210.285 3 ↓
Mid Mid (pH 6-8) 2.18 11.58 -23.57 1 6 1 50 211.293 3 ↓

Analogs

3977776
3977776
3977777
3977777
3977778
3977778

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Popular Name: AMCINONIDE AMCINONIDE

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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) 3.92 10.46 -13.67 1 7 0 99 502.579 4 ↓

Analogs

3977777
3977777
3977778
3977778
3977775
3977775

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Popular Name: AMCINONIDE AMCINONIDE

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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) 3.92 11.06 -12.16 1 7 0 99 502.579 4 ↓

Analogs

3977778
3977778
3977776
3977776
3977775
3977775

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Popular Name: Amcinonide Amcinonide

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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) 3.92 10.82 -16.69 1 7 0 99 502.579 4 ↓

Analogs

3977777
3977777

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Popular Name: AMCINONIDE AMCINONIDE

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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) 3.92 10.68 -16.79 1 7 0 99 502.579 4 ↓

Analogs

1530855
1530855

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Popular Name: Aminoglutethimide Aminoglutethimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6200 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 270 0.54 Binding ≤ 1μM
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 10000 0.41 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) 0.76 2.19 -10.22 3 4 0 72 232.283 2 ↓

Analogs

1530856
1530856

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Popular Name: Aminoglutethimide Aminoglutethimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6200 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 270 0.54 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 10000 0.41 Binding ≤ 10μM
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 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) 0.76 2.15 -10.17 3 4 0 72 232.283 2 ↓

Analogs

43573951
43573951
43573952
43573952
12495255
12495255

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Popular Name: amorolfine hydrochloride amorolfine 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
Ref Reference (pH 7) 5.49 10.26 -2.76 0 2 0 12 317.517 6 ↓
Mid Mid (pH 6-8) 5.49 12.27 -36.52 1 2 1 14 318.525 6 ↓

Analogs

43573951
43573951
43573952
43573952
12495255
12495255

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Popular Name: amorolfine hydrochloride amorolfine 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
Ref Reference (pH 7) 5.49 10.25 -2.81 0 2 0 12 317.517 6 ↓
Mid Mid (pH 6-8) 5.49 12.27 -36.5 1 2 1 14 318.525 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Amprolium Amprolium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S19A2-1-E Thiamine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S19A2_HUMAN O60779 Thiamine Transporter 1, Human 7600 0.40 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) -2.86 6.65 -31.15 2 4 1 56 243.334 4 ↓
Mid Mid (pH 6-8) -2.86 7.2 -87.24 3 4 2 57 244.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AMPYZINE SULFATE AMPYZINE SULFATE

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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) 0.46 -0.13 -5.91 0 3 0 29 123.159 1 ↓

Analogs

44699428
44699428
44699430
44699430

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Popular Name: ANASTROZOLE ANASTROZOLE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1.5 0.56 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1.5 0.56 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) 2.85 11.46 -17.13 0 5 0 78 293.374 4 ↓

Analogs

3632937
3632937

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Popular Name: Anethole Anethole

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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) 3.10 5.76 -3.57 0 1 0 9 148.205 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aniracetam Aniracetam

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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) 0.69 5.63 -19.04 0 4 0 47 219.24 2 ↓

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