UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ACETAMIDOCOUMARIN 3-ACETAMIDOCOUMARIN

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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) 1.16 4.78 -19.46 1 4 0 59 203.197 1 ↓

Analogs

19796082
19796082

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Popular Name: 4-methyl-N-(2-morpholinoethyl)-6-phenyl-pyridazin-3-amine 4-methyl-N-(2-morpholinoethyl)-6…

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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) 2.53 -0.89 -43.95 2 5 1 51 299.398 5 ↓

Analogs

4217364
4217364

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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
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
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 74 0.77 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 82.6 0.76 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_HUMAN P23280 Carbonic Anhydrase VI, Human 0.8 0.98 Binding ≤ 1μM
CAH6_BOVIN P18915 Carbonic Anhydrase VI, Bovin 16 0.84 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.8 0.98 Binding ≤ 1μM
CAH7_MOUSE Q9ERQ8 Carbonic Anhydrase VII, Mouse 16 0.84 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.8 0.98 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.8 0.98 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 17 0.84 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
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
Q6FTL6_CANGA Q6FTL6 Carbonic Anhydrase, Canga 11 0.86 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 1430 0.63 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_RAT P27139 Carbonic Anhydrase II, Rat 12 0.85 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
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: 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: Methylbenzethonium chloride Methylbenzethonium chloride

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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) 3.03 16.67 -33.72 0 3 1 18 426.665 12 ↓

Analogs

1532563
1532563
1704723
1704723
1745010
1745010

Draw Identity 99% 90% 80% 70%

Popular Name: beta-Sitosterol beta-Sitosterol

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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) 8.62 13.65 -1.48 1 1 0 20 414.718 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cefoxitin sodium Cefoxitin sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2RP81-1-B PER-2 Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 140 0.34 Binding ≤ 10μM
B2ZTR6-1-B Beta-lactamase ADC-33 (cluster #1 Of 1), Bacterial Bacteria 100 0.35 Binding ≤ 10μM
D6NSM8-1-B ADC-11 (cluster #1 Of 1), Bacterial Bacteria 500 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
D6NSM8_ACIBA D6NSM8 ADC-11, Aciba 500 0.32 Binding ≤ 1μM
B2ZTR6_ACIBA B2ZTR6 Beta-lactamase ADC-33, Aciba 100 0.35 Binding ≤ 1μM
A2RP81_CITFR A2RP81 PER-2 Beta-lactamase, Citfr 140 0.34 Binding ≤ 1μM
D6NSM8_ACIBA D6NSM8 ADC-11, Aciba 500 0.32 Binding ≤ 10μM
B2ZTR6_ACIBA B2ZTR6 Beta-lactamase ADC-33, Aciba 100 0.35 Binding ≤ 10μM
A2RP81_CITFR A2RP81 PER-2 Beta-lactamase, Citfr 140 0.34 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) 0.02 1.38 -73.9 3 10 -1 151 426.452 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aminopyrine Aminopyrine

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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) 1.43 6.51 -17.17 0 4 0 30 231.299 2 ↓
Mid Mid (pH 6-8) 1.43 7.19 -38.37 1 4 1 31 232.307 2 ↓

Analogs

34977608
34977608
34977610
34977610
34977623
34977623
34977628
34977628

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Popular Name: 4-Aminoantipyrine 4-Aminoantipyrine

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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) 0.81 3.78 -14.96 2 4 0 53 203.245 1 ↓
Lo Low (pH 4.5-6) 0.81 3.62 -45.06 3 4 1 55 204.253 1 ↓

Analogs

37053918
37053918
37053919
37053919

Draw Identity 99% 90% 80% 70%

Popular Name: Sulfamerazine Sulfamerazine

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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 2.61 -55.27 2 6 -1 100 263.302 3 ↓
Mid Mid (pH 6-8) 0.40 2.91 -13.65 3 6 0 98 264.31 3 ↓

Analogs

38407010
38407010

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Popular Name: CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)CCC(=O)O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5) CC1([C@@H]2CC[C@@]3([C@@H]([C@]2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.60 15.21 -114.34 0 7 -2 124 568.751 6 ↓

Analogs

43190979
43190979

Draw Identity 99% 90% 80% 70%

Popular Name: Amitriptyline hydrochloride Amitriptyline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT5B-1-E Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
ADCY1-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.48 Binding ≤ 10μM
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.48 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.48 Binding ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 89 0.47 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 206 0.45 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.45 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5000 0.35 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.37 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8500 0.34 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.41 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Functional ≤ 10μM
DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 196 0.45 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 300 0.43 Binding ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 5400 0.35 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 61 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADCY2_HUMAN Q08462 Adenylate Cyclase Type II, Human 53 0.49 Binding ≤ 1μM
ADCY8_HUMAN P40145 Adenylate Cyclase Type VIII, Human 53 0.49 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.1 0.67 Binding ≤ 1μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
ADRB2_RAT P10608 Beta-2 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
ADCY1_HUMAN Q08828 Brain Adenylate Cyclase 1, Human 53 0.49 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 89 0.47 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 196 0.45 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 206 0.45 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 170 0.45 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 0.1 0.67 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.12 0.60 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 300 0.43 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT5A_RAT P35364 Serotonin 5a (5-HT5a) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT5B_RAT P35365 Serotonin 5b (5-HT5b) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT6R_RAT P31388 Serotonin 6 (5-HT6) Receptor, Rat 44 0.49 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 44 0.49 Binding ≤ 1μM
ADCY2_HUMAN Q08462 Adenylate Cyclase Type II, Human 53 0.49 Binding ≤ 10μM
ADCY8_HUMAN P40145 Adenylate Cyclase Type VIII, Human 53 0.49 Binding ≤ 10μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.1 0.67 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
ADRB2_RAT P10608 Beta-2 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
ADCY1_HUMAN Q08828 Brain Adenylate Cyclase 1, Human 53 0.49 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 89 0.47 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 196 0.45 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 206 0.45 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 170 0.45 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 10000 0.33 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.12 0.60 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 0.1 0.67 Binding ≤ 10μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 300 0.43 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 3000 0.37 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 3000 0.37 Binding ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 3000 0.37 Binding ≤ 10μM
ACM5_RAT P08911 Muscarinic Acetylcholine Receptor M5, Rat 3000 0.37 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 2500 0.37 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT5A_RAT P35364 Serotonin 5a (5-HT5a) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT5B_RAT P35365 Serotonin 5b (5-HT5b) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT6R_RAT P31388 Serotonin 6 (5-HT6) Receptor, Rat 44 0.49 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 44 0.49 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 8500 0.34 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 10000 0.33 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 10000 0.33 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 10000 0.33 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 10000 0.33 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 10000 0.33 Functional ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 660 0.41 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 2900 0.37 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2000 0.38 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) 4.19 12.75 -36.66 1 1 1 4 278.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cefmetazole sodium Cefmetazole sodium

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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) -0.93 4.22 -83.18 1 12 -1 166 470.538 9 ↓

Analogs

44273181
44273181

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Popular Name: Chlorotrianisene Chlorotrianisene

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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) 5.86 11.2 -6.66 0 3 0 28 380.871 6 ↓

Analogs

3977816
3977816
4097293
4097293
8035451
8035451
1530585
1530585

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Popular Name: Cefamandole Cefamandole

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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) -0.47 5.21 -65.01 2 11 -1 153 461.505 7 ↓

Analogs

2034893
2034893

Draw Identity 99% 90% 80% 70%

Popular Name: Amylocaine Hydrochloride Amylocaine 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) 3.45 8.97 -38.55 1 3 1 31 236.335 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Antipyrine Antipyrine

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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) 1.40 5.88 -16.84 0 3 0 27 188.23 1 ↓

Analogs

5163012
5163012

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Popular Name: Cephapirin Sodium Cephapirin Sodium

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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) -0.37 7.01 -67.03 1 9 -1 129 422.464 8 ↓

Analogs

155525
155525
1735106
1735106
2539817
2539817
27518486
27518486

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Popular Name: Apomorphine Hydrochloride Apomorphine Hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT5B-1-E Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 63 0.50 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 63 0.50 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 63 0.50 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8700 0.35 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 860 0.42 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 860 0.42 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2399 0.39 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 302 0.46 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 302 0.46 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 302 0.46 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 302 0.46 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.59 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.53 Functional ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.57 Functional ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Functional ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.49 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 98 0.49 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 7750 0.36 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 23 0.53 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.40 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 44 0.51 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 70 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 430 0.45 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 430 0.45 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 430 0.45 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 302 0.46 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 240 0.46 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 1 0.63 Binding ≤ 1μM
DRD1_MOUSE Q61616 Dopamine D1 Receptor, Mouse 101 0.49 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 25 0.53 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 1 0.63 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.62 0.64 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 11.1 0.56 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 36.4 0.52 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.6 0.60 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 1 0.63 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 25 0.53 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 1 0.63 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 25 0.53 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 302 0.46 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 302 0.46 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 1.4 0.62 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 296 0.46 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 296 0.46 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 188 0.47 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 302 0.46 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 7750 0.36 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 430 0.45 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 430 0.45 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 430 0.45 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 302 0.46 Binding ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 1 0.63 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 25 0.53 Binding ≤ 10μM
DRD1_MOUSE Q61616 Dopamine D1 Receptor, Mouse 101 0.49 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 240 0.46 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 1 0.63 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 11.1 0.56 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.62 0.64 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.6 0.60 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 36.4 0.52 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 25 0.53 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 1 0.63 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 1 0.63 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 25 0.53 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2398.83292 0.39 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 302 0.46 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 302 0.46 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1.4 0.62 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 296 0.46 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 296 0.46 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 4500 0.37 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 4500 0.37 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 4500 0.37 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 4500 0.37 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 4500 0.37 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 4500 0.37 Binding ≤ 10μM
5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 4500 0.37 Binding ≤ 10μM
5HT5A_RAT P35364 Serotonin 5a (5-HT5a) Receptor, Rat 4500 0.37 Binding ≤ 10μM
5HT5B_RAT P35365 Serotonin 5b (5-HT5b) Receptor, Rat 4500 0.37 Binding ≤ 10μM
5HT6R_RAT P31388 Serotonin 6 (5-HT6) Receptor, Rat 4500 0.37 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 188 0.47 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 302 0.46 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 52 0.51 Functional ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 3.7 0.59 Functional ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 3.7 0.59 Functional ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 3.7 0.59 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.8 0.61 Functional ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 3.7 0.59 Functional ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 3.7 0.59 Functional ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 7 0.57 Functional ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 3.7 0.59 Functional ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 1.5 0.62 Functional ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 3.7 0.59 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 44 0.51 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1995.26231 0.40 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1100 0.42 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) 2.89 5.76 -43.96 3 3 1 45 268.336 0 ↓
Mid Mid (pH 6-8) 2.89 3.41 -8.79 2 3 0 44 267.328 0 ↓

Analogs

607861
607861

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-1-methyl-5-[[methyl-(1-methyl-2-phenyl-ethyl)-amino]methyl]-2-phenyl-pyrazol-3-one 4-isopropyl-1-methyl-5-[[methyl-…

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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) 4.32 13.84 -54.83 1 4 1 31 378.54 7 ↓
Mid Mid (pH 6-8) 4.32 11.93 -13.05 0 4 0 30 377.532 7 ↓

Analogs

643070
643070

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-1-methyl-5-[[methyl-(1-methyl-2-phenyl-ethyl)-amino]methyl]-2-phenyl-pyrazol-3-one 4-isopropyl-1-methyl-5-[[methyl-…

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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) 4.32 13.78 -57.38 1 4 1 31 378.54 7 ↓
Mid Mid (pH 6-8) 4.32 12.54 -13.67 0 4 0 30 377.532 7 ↓

Analogs

900630
900630

Draw Identity 99% 90% 80% 70%

Popular Name: IDAZOXAN HYDROCHLORIDE IDAZOXAN HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 500 0.59 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.81 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 21 0.72 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 21 0.72 Binding ≤ 10μM
AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 28 0.70 Binding ≤ 10μM
AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 28 0.70 Binding ≤ 10μM
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.61 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 403 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 261 0.61 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 500 0.59 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 1.5 0.82 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 7.07945784 0.76 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 100 0.65 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 17.7827941 0.72 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 10 0.75 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 10 0.75 Binding ≤ 1μM
NISCH_HUMAN Q9Y2I1 Nischarin, Human 300 0.61 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 1650 0.54 Binding ≤ 10μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 500 0.59 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 7.07945784 0.76 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 1.5 0.82 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 100 0.65 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 17.7827941 0.72 Binding ≤ 10μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 10 0.75 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 10 0.75 Binding ≤ 10μM
NISCH_HUMAN Q9Y2I1 Nischarin, Human 1255 0.55 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) 1.03 2.82 -31.67 2 4 1 44 205.237 1 ↓
Hi High (pH 8-9.5) -1.33 4.25 -10.67 2 4 0 44 204.229 1 ↓

Analogs

13748
13748

Draw Identity 99% 90% 80% 70%

Popular Name: IDAZOXAN HYDROCHLORIDE IDAZOXAN HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 500 0.59 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.81 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 21 0.72 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 21 0.72 Binding ≤ 10μM
AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 28 0.70 Binding ≤ 10μM
AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 28 0.70 Binding ≤ 10μM
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.61 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 403 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 261 0.61 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 500 0.59 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 1.5 0.82 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 7.07945784 0.76 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 100 0.65 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 17.7827941 0.72 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 10 0.75 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 10 0.75 Binding ≤ 1μM
NISCH_HUMAN Q9Y2I1 Nischarin, Human 300 0.61 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 1650 0.54 Binding ≤ 10μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 500 0.59 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 7.07945784 0.76 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 1.5 0.82 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 100 0.65 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1.72 0.82 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 17.7827941 0.72 Binding ≤ 10μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 10 0.75 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 10 0.75 Binding ≤ 10μM
NISCH_HUMAN Q9Y2I1 Nischarin, Human 1255 0.55 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) 1.03 2.82 -31.65 2 4 1 44 205.237 1 ↓

Analogs

3977807
3977807
4245601
4245601
12406189
12406189
13704184
13704184

Draw Identity 99% 90% 80% 70%

Popular Name: Bucladesine Bucladesine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 8.71 -54.69 1 13 -1 167 468.383 8 ↓

Analogs

3977942
3977942
4245603
4245603

Draw Identity 99% 90% 80% 70%

Popular Name: moxalactam disodium moxalactam disodium

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.95 -4.26 -114.85 2 15 -2 211 518.464 9 ↓

Analogs

3977942
3977942
4245603
4245603

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Oxa-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((carboxy(4-hydroxyphenyl)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, disodium salt; 5-Oxa-1-azabicyclo(4.2.O)oct-2-ene-2-carboxylic acid, 7-((carboxy(4-hydroxyphenyl) 5-Oxa-1-azabicyclo(4.2.0)oct-2-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) -0.95 -5.79 -130.64 2 15 -2 211 518.464 9 ↓

Analogs

4245603
4245603
3831159
3831159
3831157
3831157

Draw Identity 99% 90% 80% 70%

Popular Name: moxalactam disodium moxalactam disodium

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.95 -4.36 -128.48 2 15 -2 211 518.464 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Lorglumide sodium Lorglumide sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.34 Binding ≤ 10μM
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.26 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.27 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 180 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 66 0.34 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 129 0.32 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 129 0.32 Binding ≤ 10μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 2200 0.26 Binding ≤ 10μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 3000 0.26 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 1900 0.27 Binding ≤ 10μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 3000 0.26 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 180 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) 5.43 12.58 -52.21 1 6 -1 90 458.406 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Lorglumide sodium Lorglumide sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.26 Binding ≤ 10μM
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4900 0.25 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 129 0.32 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 129 0.32 Binding ≤ 10μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 4900 0.25 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 1900 0.27 Binding ≤ 10μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 3000 0.26 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) 5.43 12.64 -50.35 1 6 -1 90 458.406 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Astemizole Astemizole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.26 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 8220 0.21 Binding ≤ 10μM
PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.26 Binding ≤ 10μM
SSR5-1-E Somatostatin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 4070 0.22 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.27 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.24 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3300 0.23 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 734 0.25 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 8000 0.21 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 6500 0.21 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.33 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 400 0.26 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 0.9 0.37 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3 0.35 Binding ≤ 1μM
FNTB_BOVIN P49355 Protein Farnesyltransferase Beta Subunit, Bovin 2 0.36 Binding ≤ 1μM
FNTA_BOVIN P29702 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin 2 0.36 Binding ≤ 1μM
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 400 0.26 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 0.9 0.37 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3 0.35 Binding ≤ 10μM
FNTB_BOVIN P49355 Protein Farnesyltransferase Beta Subunit, Bovin 2 0.36 Binding ≤ 10μM
FNTA_BOVIN P29702 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin 2 0.36 Binding ≤ 10μM
SSR5_HUMAN P35346 Somatostatin Receptor 5, Human 4070 0.22 Binding ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 10 0.33 Functional ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 0.9 0.37 Functional ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 0.9 0.37 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 3300 0.23 Functional ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 1300 0.24 Functional ≤ 10μM
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 1700 0.24 Functional ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 1300 0.24 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 734 0.25 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 6500 0.21 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 3300 0.23 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) 5.71 17.29 -53.86 2 5 1 44 459.589 8 ↓
Mid Mid (pH 6-8) 5.71 17.71 -105.8 3 5 2 45 460.597 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sulfanilamide Sulfanilamide

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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 3930 0.69 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 454 0.81 Binding ≤ 10μM
P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 7110 0.66 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 9840 0.64 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 364 0.82 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 300 0.83 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 37 0.95 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 32 0.95 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 5400 0.67 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 9610 0.64 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 300 0.83 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 988 0.76 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 3000 0.70 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 1360 0.75 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 3650 0.69 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 941 0.77 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 70 0.91 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 294 0.83 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.83 Functional ≤ 10μM
CAH9-2-E Carbonic Anhydrase IX (cluster #2 Of 2), Eukaryotic Eukaryotes 294 0.83 Functional ≤ 10μM
Q3I4V7-3-F Carbonic Anhydrase 2 (cluster #3 Of 4), Fungal Fungi 770 0.78 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 7630 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 364 0.82 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 250 0.84 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 300 0.83 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 240 0.84 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 431 0.81 Binding ≤ 1μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 770 0.78 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 240 0.84 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 988 0.76 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 238 0.84 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 941 0.77 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 70 0.91 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 37 0.95 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 32 0.95 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 32 0.95 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 364 0.82 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 250 0.84 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 240 0.84 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 300 0.83 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 431 0.81 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 9610 0.64 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 770 0.78 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 240 0.84 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 988 0.76 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 3000 0.70 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 3000 0.70 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 238 0.84 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 1360 0.75 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 1360 0.75 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 3650 0.69 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 941 0.77 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 70 0.91 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 37 0.95 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 32 0.95 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 32 0.95 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 5400 0.67 Binding ≤ 10μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 6240 0.66 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 9230 0.64 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 300 0.83 Functional ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 294 0.83 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) -0.29 -2.67 -10.63 4 4 0 86 172.209 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Clofibric acid Clofibric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 42 0.74 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARA_MOUSE P23204 Peroxisome Proliferator-activated Receptor Alpha, Mouse 42 0.74 Binding ≤ 1μM
PPARA_MOUSE P23204 Peroxisome Proliferator-activated Receptor Alpha, Mouse 42 0.74 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) 2.73 6.68 -42.53 0 3 -1 49 213.64 3 ↓

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

Draw Identity 99% 90% 80% 70%

Popular Name: Amrinone Amrinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-2-E Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 4800 0.53 Binding ≤ 10μM
PDE3B-2-E Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 4800 0.53 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 4800 0.53 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 4800 0.53 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 4800 0.53 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 4800 0.53 Binding ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 7400 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 4800 0.53 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 4800 0.53 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 4800 0.53 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 4800 0.53 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 4800 0.53 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 4800 0.53 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 7400 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) 0.45 1.27 -9.64 3 4 0 72 187.202 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BOLDINE BOLDINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 316 0.38 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.37 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 3000 0.32 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 520 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 4.89778819 0.48 Binding ≤ 1μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 316.227766 0.38 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 290 0.38 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 370 0.38 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 4.89778819 0.48 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 316.227766 0.38 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 290 0.38 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 370 0.38 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 10000 0.29 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) 2.46 4.96 -48.42 3 5 1 63 328.388 2 ↓
Mid Mid (pH 6-8) 2.46 2.61 -9.18 2 5 0 62 327.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: boldine boldine

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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) 2.46 4.9 -49.13 3 5 1 63 328.388 2 ↓
Mid Mid (pH 6-8) 2.46 2.55 -9.86 2 5 0 62 327.38 2 ↓

Analogs

4097284
4097284
4534031
4534031
11616761
11616761
1530562
1530562

Draw Identity 99% 90% 80% 70%

Popular Name: Azlocillin sodium Azlocillin sodium

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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) 0.99 4.35 -66.75 3 11 -1 151 460.492 5 ↓

Analogs

4097284
4097284
4534031
4534031
11616761
11616761
1530562
1530562

Draw Identity 99% 90% 80% 70%

Popular Name: azlocillin sodium azlocillin sodium

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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) 0.99 5.39 -68.67 3 11 -1 151 460.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acacetin acacetin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.53 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 86 0.47 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.47 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.54 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 12 0.53 Binding ≤ 1μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 12 0.53 Binding ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 45 0.49 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 251 0.44 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 7 0.54 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) 3.00 3.27 -12.41 2 5 0 80 284.267 2 ↓
Ref Reference (pH 7) 3.00 2.71 -24.13 2 5 0 80 284.267 2 ↓
Hi High (pH 8-9.5) 3.26 3.56 -45.64 1 5 -1 83 283.259 2 ↓

Analogs

1530951
1530951

Draw Identity 99% 90% 80% 70%

Popular Name: Carisoprodol Carisoprodol

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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) 4.18 1.01 -10.35 3 6 0 91 260.334 9 ↓

Analogs

1530950
1530950

Draw Identity 99% 90% 80% 70%

Popular Name: Carisoprodol Carisoprodol

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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) 4.18 1.01 -10.4 3 6 0 91 260.334 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chloromycetin Chloromycetin

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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) 0.73 0.8 -13.48 3 7 0 115 323.132 6 ↓

Analogs

38433618
38433618
38433619
38433619
39049543
39049543
39049545
39049545

Draw Identity 99% 90% 80% 70%

Popular Name: Dimethadione Dimethadione

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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) -0.06 -0.76 -6.07 1 4 0 55 129.115 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorothiazide Chlorothiazide

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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) 0.02 -2.8 -27.91 3 7 0 119 295.729 1 ↓

Analogs

33753339
33753339

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorpheniramine maleate Chlorpheniramine maleate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.59 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 4680 0.39 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.58 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3900 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 66 0.53 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 2 0.64 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1100 0.44 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 2 0.64 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 66 0.53 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 10000 0.37 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 10000 0.37 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 10000 0.37 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 10000 0.37 Binding ≤ 10μM
HRH1_CAVPO P31389 Histamine H1 Receptor, Guinea Pig 12 0.58 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1000 0.44 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) 3.31 9.79 -40.83 1 2 1 17 275.803 5 ↓

Analogs

33753339
33753339

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorpheniramine maleate Chlorpheniramine maleate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.59 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 4680 0.39 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.58 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3900 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 66 0.53 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 2 0.64 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1100 0.44 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 2 0.64 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 66 0.53 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 10000 0.37 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 10000 0.37 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 10000 0.37 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 10000 0.37 Binding ≤ 10μM
HRH1_CAVPO P31389 Histamine H1 Receptor, Guinea Pig 12 0.58 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1000 0.44 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) 3.31 9.72 -41.24 1 2 1 17 275.803 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorpromazine Chlorpromazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 372 0.43 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.49 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.50 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.49 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.50 Binding ≤ 10μM
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ADCY3-2-E Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ADCY4-2-E Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ADCY5-2-E Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ADCY6-2-E Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
CALM-2-E Calmodulin (cluster #2 Of 2), Eukaryotic Eukaryotes 7260 0.34 Binding ≤ 10μM
D4A3N4-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 118 0.46 Binding ≤ 10μM
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 34 0.50 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 5830 0.35 Binding ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMDE1-5-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMDZ1-6-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #6 Of 6), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
Q8CFM9-1-E Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.36 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.36 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.36 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.36 Binding ≤ 10μM
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1300 0.39 Binding ≤ 10μM
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.35 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
D4A3N4-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 1470 0.39 Functional ≤ 10μM
Q8CFM9-1-E Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 520 0.42 Functional ≤ 10μM
ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 570 0.42 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 7000 0.34 ADME/T ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
PDR5-1-F Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal Fungi 4500 0.36 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 1300 0.39 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 61 0.48 Binding ≤ 10μM
Z104304-2-O Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other Other 6 0.55 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 51 0.49 Binding ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 7600 0.34 Functional ≤ 10μM
Z102380-3-O Ileum (cluster #3 Of 3), Other Other 180 0.45 Functional ≤ 10μM
Z50425-2-O Plasmodium Falciparum (cluster #2 Of 22), Other Other 3981 0.36 Functional ≤ 10μM
Z50597-9-O Rattus Norvegicus (cluster #9 Of 12), Other Other 180 0.45 Functional ≤ 10μM
Z50636-3-O Sindbis Virus (cluster #3 Of 3), Other Other 8200 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 118 0.46 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 118 0.46 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 118 0.46 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 118 0.46 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 118 0.46 Binding ≤ 1μM
Q8CFM9_RAT Q8CFM9 Adenylate Cyclase Type VII, Rat 118 0.46 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 118 0.46 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 31 0.50 Binding ≤ 1μM
D4A3N4_RAT D4A3N4 Brain Adenylate Cyclase 1, Rat 118 0.46 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 111 0.46 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 25 0.51 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 96 0.47 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 25 0.51 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1.2 0.59 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3 0.57 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 111 0.46 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3 0.57 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 111 0.46 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 34 0.50 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 111 0.46 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 172 0.45 Binding ≤ 1μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 600 0.41 Binding ≤ 1μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 600 0.41 Binding ≤ 1μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 600 0.41 Binding ≤ 1μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 600 0.41 Binding ≤ 1μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 600 0.41 Binding ≤ 1μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 600 0.41 Binding ≤ 1μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 600 0.41 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 4.25 0.56 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 60.2559586 0.48 Binding ≤ 1μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 600 0.41 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 51 0.49 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 179 0.45 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 673 0.41 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 0.7 0.61 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 0.7 0.61 Binding ≤ 1μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 52 0.49 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 27 0.50 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 0.7 0.61 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 4 0.56 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 27 0.50 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 21 0.51 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 118 0.46 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 118 0.46 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 118 0.46 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 118 0.46 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 118 0.46 Binding ≤ 10μM
Q8CFM9_RAT Q8CFM9 Adenylate Cyclase Type VII, Rat 118 0.46 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 118 0.46 Binding ≤ 10μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 31 0.50 Binding ≤ 10μM
D4A3N4_RAT D4A3N4 Brain Adenylate Cyclase 1, Rat 118 0.46 Binding ≤ 10μM
CALM_HUMAN P62158 Calmodulin, Human 7260 0.34 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 111 0.46 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 96 0.47 Binding ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 25 0.51 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3 0.57 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 25 0.51 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1.2 0.59 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2500 0.37 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 111 0.46 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 2500 0.37 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 111 0.46 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 111 0.46 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 172 0.45 Binding ≤ 10μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 1100 0.40 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 1300 0.39 Binding ≤ 10μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 600 0.41 Binding ≤ 10μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 1100 0.40 Binding ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 1100 0.40 Binding ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 1100 0.40 Binding ≤ 10μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 1100 0.40 Binding ≤ 10μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 1100 0.40 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1479.10839 0.39 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 4.25 0.56 Binding ≤ 10μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 60.2559586 0.48 Binding ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 600 0.41 Binding ≤ 10μM
PDR5_YEAST P33302 Pleiotropic ABC Efflux Transporter Of Multiple Drugs, Yeast 4500 0.36 Binding ≤ 10μM
PRIO_HUMAN P04156 Prion Protein, Human 2000 0.38 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 51 0.49 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 673 0.41 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 179 0.45 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 0.7 0.61 Binding ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 52 0.49 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 0.7 0.61 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 27 0.50 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 0.7 0.61 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 4 0.56 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 27 0.50 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 21 0.51 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 4300 0.36 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 4300 0.36 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 4300 0.36 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 4300 0.36 Binding ≤ 10μM
TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 3200 0.37 Binding ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1300 0.39 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 1300 0.39 Functional ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 1300 0.39 Functional ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 1300 0.39 Functional ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 1300 0.39 Functional ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 1300 0.39 Functional ≤ 10μM
Q8CFM9_RAT Q8CFM9 Adenylate Cyclase Type VII, Rat 1300 0.39 Functional ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 1300 0.39 Functional ≤ 10μM
Z101682 Z101682 BK Polyomavirus 7600 0.34 Functional ≤ 10μM
D4A3N4_RAT D4A3N4 Brain Adenylate Cyclase 1, Rat 1300 0.39 Functional ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1470 0.39 Functional ≤ 10μM
Z102380 Z102380 Ileum 180 0.45 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.33 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 180 0.45 Functional ≤ 10μM
Z50636 Z50636 Sindbis Virus 8200 0.34 Functional ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 520 0.42 Functional ≤ 10μM
ADO_HUMAN Q06278 Aldehyde Oxidase, Human 2300 0.38 ADME/T ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 7000 0.34 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) 5.03 11.52 -43.38 1 2 1 9 319.881 4 ↓

Analogs

44672248
44672248

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Popular Name: Chlorzoxazone Chlorzoxazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS3-4-E Nitric Oxide Synthase, Endothelial (cluster #4 Of 7), Eukaryotic Eukaryotes 8700 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 8700 0.64 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) 2.29 -0.12 -42.6 0 3 -1 49 168.559 0 ↓
Mid Mid (pH 6-8) 1.83 2.51 -6.85 1 3 0 46 169.567 0 ↓

Analogs

3978654
3978654
4046820
4046820
4104805
4104805
4104806
4104806
9231495
9231495

Draw Identity 99% 90% 80% 70%

Popular Name: erg- erg-

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.90 -5.99 -18.41 5 9 0 146 328.273 2 ↓

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