UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 36 36

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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) 3.15 7.16 -37.11 1 5 -1 94 361.458 7 ↓
Hi High (pH 8-9.5) 2.56 7.74 -38.77 0 5 -1 91 361.458 7 ↓
Mid Mid (pH 6-8) 2.56 7.16 -11.18 1 5 0 89 362.466 7 ↓

Analogs

15414592
15414592
32250152
32250152
32251827
32251827
34632831
34632831
36373068
36373068

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Popular Name: 700 700

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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) 2.90 9.57 -93.79 2 2 2 9 236.403 0 ↓
Hi High (pH 8-9.5) 2.90 7.96 -29.1 1 2 1 8 235.395 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methylpyridine 2-Methylpyridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-4-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 50 1.46 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 50 1.46 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 50 1.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 50 1.46 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 50 1.46 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 50 1.46 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 50 1.46 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 50 1.46 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 50 1.46 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
Lo Low (pH 4.5-6) 0.75 3.78 -27.62 1 1 1 14 94.137 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Allyl isothiocyanate Allyl isothiocyanate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 1900 1.33 Binding ≤ 10μM
TRPA1-5-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 6), Eukaryotic Eukaryotes 5813 1.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1900 1.33 Binding ≤ 10μM
TRPA1_RAT Q6RI86 Transient Receptor Potential Cation Channel Subfamily A Member 1, Rat 5813 1.22 Functional ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1120 1.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 3.02 -27.34 1 1 1 14 100.166 2 ↓
Mid Mid (pH 6-8) 2.25 2.45 -1.96 0 1 0 12 99.158 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ENALAPRIL MALEATE ENALAPRIL MALEATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.36 Binding ≤ 10μM
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 140 0.36 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1.2 0.46 Binding ≤ 1μM
ACE2_HUMAN Q9BYF1 Angiotensin-converting Enzyme 2, Human 1.2 0.46 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 140 0.36 Binding ≤ 10μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1.2 0.46 Binding ≤ 10μM
ACE2_HUMAN Q9BYF1 Angiotensin-converting Enzyme 2, Human 1.2 0.46 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

5159731
5159731
5159745
5159745
5159763
5159763
5167101
5167101
5196632
5196632

Draw Identity 99% 90% 80% 70%

Popular Name: Warfarin Warfarin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALBU-1-E Serum Albumin (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.32 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALBU_HUMAN P02768 Serum Albumin, Human 2000 0.35 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) 3.03 9.53 -53.12 0 4 -1 70 307.325 4 ↓
Mid Mid (pH 6-8) 3.03 8.5 -11.58 1 4 0 68 308.333 4 ↓
Lo Low (pH 4.5-6) 3.03 9.3 -22.82 1 4 0 68 308.333 4 ↓

Analogs

21984495
21984495
22061272
22061272
22061274
22061274
23586802
23586802
23586806
23586806

Draw Identity 99% 90% 80% 70%

Popular Name: Topiramate Topiramate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-2-A Carbonic Anhydrase (cluster #2 Of 2), Archaea Archaea 8900 0.32 Binding ≤ 10μM
CYNT-3-B Carbonic Anhydrase (cluster #3 Of 3), Bacterial Bacteria 474 0.40 Binding ≤ 10μM
P96878-2-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial Bacteria 3020 0.35 Binding ≤ 10μM
Y1284-2-B Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial Bacteria 612 0.40 Binding ≤ 10μM
B5SU02-4-E Alpha Carbonic Anhydrase (cluster #4 Of 6), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
C0IX24-3-E Carbonic Anhydrase (cluster #3 Of 5), Eukaryotic Eukaryotes 367 0.41 Binding ≤ 10μM
CAH1-8-E Carbonic Anhydrase I (cluster #8 Of 12), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
CAH12-6-E Carbonic Anhydrase XII (cluster #6 Of 9), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
CAH13-3-E Carbonic Anhydrase XIII (cluster #3 Of 7), Eukaryotic Eukaryotes 47 0.47 Binding ≤ 10μM
CAH14-5-E Carbonic Anhydrase XIV (cluster #5 Of 8), Eukaryotic Eukaryotes 1460 0.37 Binding ≤ 10μM
CAH15-5-E Carbonic Anhydrase 15 (cluster #5 Of 6), Eukaryotic Eukaryotes 78 0.45 Binding ≤ 10μM
CAH2-10-E Carbonic Anhydrase II (cluster #10 Of 15), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
CAH3-4-E Carbonic Anhydrase III (cluster #4 Of 6), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH4-7-E Carbonic Anhydrase IV (cluster #7 Of 16), Eukaryotic Eukaryotes 54 0.46 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 30 0.48 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH7-5-E Carbonic Anhydrase VII (cluster #5 Of 8), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
CAH9-7-E Carbonic Anhydrase IX (cluster #7 Of 11), Eukaryotic Eukaryotes 58 0.46 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.42 Functional ≤ 10μM
CAH2-2-E Carbonic Anhydrase II (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.53 Functional ≤ 10μM
CAH4-2-E Carbonic Anhydrase IV (cluster #2 Of 2), Eukaryotic Eukaryotes 54 0.46 Functional ≤ 10μM
CAN-2-F Carbonic Anhydrase (cluster #2 Of 3), Fungal Fungi 110 0.44 Binding ≤ 10μM
Q3I4V7-4-F Carbonic Anhydrase 2 (cluster #4 Of 4), Fungal Fungi 370 0.41 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 1110 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 29.1 0.48 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 120 0.44 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 10 0.51 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 474 0.40 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 110 0.44 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 367 0.41 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 172 0.43 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 78 0.45 Binding ≤ 1μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 370 0.41 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 15 0.50 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10 0.51 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.46 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 58 0.46 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 25.4 0.48 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 63 0.46 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 25.4 0.48 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 63 0.46 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 45 0.47 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.87 0.58 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 3.5 0.54 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 47 0.47 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 47 0.47 Binding ≤ 1μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 610 0.40 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 29.1 0.48 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 110 0.44 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 474 0.40 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 1020 0.38 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 367 0.41 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 10 0.51 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 172 0.43 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 78 0.45 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 370 0.41 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 15 0.50 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10 0.51 Binding ≤ 10μM
CAH2_RAT P27139 Carbonic Anhydrase II, Rat 1360 0.37 Binding ≤ 10μM
CAH3_RAT P14141 Carbonic Anhydrase III, Rat 1360 0.37 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4900 0.34 Binding ≤ 10μM
CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 1360 0.37 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.46 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 1590 0.37 Binding ≤ 10μM
CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 1360 0.37 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 25.4 0.48 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 63 0.46 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 25.4 0.48 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 63 0.46 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 1360 0.37 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.87 0.58 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 3.5 0.54 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 47 0.47 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 47 0.47 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 1460 0.37 Binding ≤ 10μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 3020 0.35 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 610 0.40 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 250 0.42 Functional ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.53 Functional ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.46 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) 0.16 -1.52 -44.79 1 9 -1 113 338.358 3 ↓
Mid Mid (pH 6-8) 0.16 -2 -12.26 2 9 0 116 339.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 468 468

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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) 2.01 7.65 -40.94 2 6 1 77 336.408 0 ↓
Mid Mid (pH 6-8) 2.01 3.81 -7.79 1 6 0 76 335.4 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 456 456

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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) 1.75 4.66 -32 2 3 1 28 251.394 0 ↓
Mid Mid (pH 6-8) 1.75 4.42 -28.28 2 3 1 28 251.394 0 ↓
Mid Mid (pH 6-8) 1.75 6.27 -92.77 3 3 2 29 252.402 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Arecoline hydrobromide Arecoline hydrobromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 5 1.06 Binding ≤ 10μM
ACM2-6-E Muscarinic Acetylcholine Receptor M2 (cluster #6 Of 6), Eukaryotic Eukaryotes 9150 0.64 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 5700 0.67 Binding ≤ 10μM
ACM4-6-E Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.79 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM3-3-E Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM4-3-E Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 270 0.84 Binding ≤ 10μM
Z104303-5-O Muscarinic Acetylcholine Receptor (cluster #5 Of 7), Other Other 77 0.91 Binding ≤ 10μM
Z50512-4-O Cavia Porcellus (cluster #4 Of 7), Other Other 600 0.79 Functional ≤ 10μM
Z50592-8-O Oryctolagus Cuniculus (cluster #8 Of 8), Other Other 545 0.80 Functional ≤ 10μM
Z80024-2-O A9 (Fibroblast Cells) (cluster #2 Of 3), Other Other 1200 0.75 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1.9 1.11 Binding ≤ 1μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1000 0.76 Binding ≤ 1μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 3.33 1.08 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 115 0.88 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 25 0.97 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 1000 0.76 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 100 0.89 Binding ≤ 1μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 1000 0.76 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 130 0.88 Binding ≤ 1μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 1000 0.76 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 600 0.79 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 224 0.85 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 224 0.85 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 224 0.85 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 270 0.84 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1.9 1.11 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1000 0.76 Binding ≤ 10μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 3.33 1.08 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 115 0.88 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 1000 0.76 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1800 0.73 Binding ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 1000 0.76 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 100 0.89 Binding ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 1000 0.76 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 130 0.88 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 600 0.79 Binding ≤ 10μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 224 0.85 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 224 0.85 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 224 0.85 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 270 0.84 Binding ≤ 10μM
Z80024 Z80024 A9 (Fibroblast Cells) 1200 0.75 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 150 0.87 Functional ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 545 0.80 Functional ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 10000 0.64 Functional ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 140 0.87 Functional ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 73 0.91 Functional ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 73 0.91 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 545 0.80 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phthalylsulfathiazole Phthalylsulfathiazole

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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
Mid Mid (pH 6-8) 3.10 6.38 -71.36 2 8 -1 132 402.433 5 ↓

Analogs

39949131
39949131
39949127
39949127
39949129
39949129

Draw Identity 99% 90% 80% 70%

Popular Name: Methylergonovine Maleate Methylergonovine Maleate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 0.8 0.51 Binding ≤ 1μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 0.8 0.51 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 5.29 -41.27 3 5 1 66 340.447 4 ↓
Mid Mid (pH 6-8) 1.56 3.07 -10.83 2 5 0 65 339.439 4 ↓
Lo Low (pH 4.5-6) 1.56 5.4 -93.43 4 5 2 68 341.455 4 ↓

Analogs

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Popular Name: 318 318

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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 16.27 -33.75 0 3 1 18 426.665 12 ↓

Analogs

25072404
25072404

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Popular Name: Methacycline hydrochloride Methacycline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDFA-1-B Multidrug Translocase MdfA (cluster #1 Of 1), Bacterial Bacteria 2500 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDFA_ECOLI P0AEY8 Multidrug Translocase MdfA, Ecoli 2500 0.25 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) -1.75 -2.38 -66.56 6 10 -1 184 441.416 1 ↓
Hi High (pH 8-9.5) -1.02 -1.44 -112.17 5 10 -2 187 440.408 2 ↓
Hi High (pH 8-9.5) -1.75 -1.43 -155.4 5 10 -2 187 440.408 1 ↓

Analogs

915591
915591
19336068
19336068

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Popular Name: MI MI

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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) 3.17 10.32 -144.54 0 8 -2 133 406.346 5 ↓
Mid Mid (pH 6-8) 3.17 9.49 -67.48 1 8 -1 130 407.354 5 ↓
Mid Mid (pH 6-8) 3.17 9.76 -70.02 1 8 -1 130 407.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Noptil Noptil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.46 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.46 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.46 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 2500 0.46 Binding ≤ 10μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 2500 0.46 Binding ≤ 10μM
SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 2500 0.46 Binding ≤ 10μM
SCN8A_RAT O88420 Sodium Channel Protein Type VIII Alpha Subunit, Rat 2500 0.46 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) 0.98 -1.04 -40.25 1 5 -1 82 231.231 2 ↓
Mid Mid (pH 6-8) 0.80 1.52 -7.19 2 5 0 75 232.239 2 ↓
Mid Mid (pH 6-8) 0.42 -0.99 -40.34 1 5 -1 82 231.231 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ACESULFAME POTASSIUM ACESULFAME POTASSIUM

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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) -0.01 -3.58 -42.94 0 5 -1 79 162.146 0 ↓
Ref Reference (pH 7) -0.01 -4.34 -14.5 1 5 0 76 163.154 0 ↓
Lo Low (pH 4.5-6) -0.19 -2.09 -11.04 1 5 0 72 163.154 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: lupulone lupulone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 11 11

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 30 0.41 Binding ≤ 1μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 30 0.41 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1600 0.31 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
Mid Mid (pH 6-8) 3.15 8.88 -8.32 1 5 0 94 361.458 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cetirizine hydrochloride Cetirizine hydrochloride

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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 50 0.38 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 4520 0.28 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 380 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 14 0.41 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 4520 0.28 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 14 0.41 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 380 0.33 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) 3.32 11.75 -54.34 1 5 0 57 388.895 8 ↓
Mid Mid (pH 6-8) 3.32 11.36 -60.96 1 5 0 57 388.895 8 ↓
Mid Mid (pH 6-8) 3.32 9.49 -48.34 0 5 -1 56 387.887 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cetirizine hydrochloride Cetirizine hydrochloride

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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 50 0.38 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 4520 0.28 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 380 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 14 0.41 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 4520 0.28 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 14 0.41 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 380 0.33 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) 3.32 11.77 -54.58 1 5 0 57 388.895 8 ↓
Mid Mid (pH 6-8) 3.32 11.3 -61.05 1 5 0 57 388.895 8 ↓
Mid Mid (pH 6-8) 3.32 9.46 -48.26 0 5 -1 56 387.887 8 ↓

Analogs

3641749
3641749
12404993
12404993
1683616
1683616

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Popular Name: 2,6-dimethylpiperidine 2,6-dimethylpiperidine

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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) 1.67 3.56 -31.68 2 1 1 17 114.212 0 ↓

Analogs

12404993
12404993
1683616
1683616

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Popular Name: 2,6-dimethylpiperidine 2,6-dimethylpiperidine

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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) 1.67 3.56 -31.69 2 1 1 17 114.212 0 ↓

Analogs

3641748
3641748
3641749
3641749
12404993
12404993

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Popular Name: 2,6-dimethylpiperidine 2,6-dimethylpiperidine

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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) 1.67 3.84 -30.64 2 1 1 17 114.212 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cyclamic acid Cyclamic acid

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.94 -0.54 -42.79 1 4 -1 69 178.233 2 ↓

Analogs

1769096
1769096
2036848
2036848
3650334
3650334
3831422
3831422
3831423
3831423

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Popular Name: Riboflavin Riboflavin

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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) -0.76 -5.45 -21.72 5 10 0 162 376.369 5 ↓

Analogs

34566357
34566357
34588836
34588836

Draw Identity 99% 90% 80% 70%

Popular Name: Saccharin Saccharin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 40 0.86 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 104 0.81 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 633 0.72 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 5959 0.61 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 935 0.70 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 103 0.82 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 792 0.71 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 7960 0.59 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 736 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 40.3 0.86 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 736 0.72 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 792 0.71 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 104 0.81 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 103 0.82 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 935 0.70 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 633 0.72 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 40.3 0.86 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 5950 0.61 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 792 0.71 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 104 0.81 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5950 0.61 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 103 0.82 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 935 0.70 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 633 0.72 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 7960 0.59 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.30 -2.72 -47.81 0 4 -1 70 182.18 0 ↓
Ref Reference (pH 7) 0.30 -3.48 -15.16 1 4 0 67 183.188 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Piperidinium acetate Piperidinium acetate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 120 1.61 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 120 1.61 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 120 1.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 120 1.61 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 120 1.61 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 120 1.61 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 120 1.61 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 120 1.61 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 120 1.61 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) 0.66 2.46 -34.4 2 1 1 17 86.158 0 ↓

Analogs

12466871
12466871
12466998
12466998
12503096
12503096
16036549
16036549
44135881
44135881

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Popular Name: Hyoscyamine Hyoscyamine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 -0.01 -37.55 2 4 1 50 290.383 5 ↓

Analogs

12466871
12466871
12466998
12466998
12503096
12503096
16036549
16036549
31554738
31554738

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Popular Name: Atropine sulfate Atropine sulfate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 7.08 -39.97 2 4 1 51 290.383 5 ↓

Analogs

22056311
22056311
22056381
22056381
537891
537891

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Popular Name: Levofloxacin Levofloxacin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2850 0.30 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3040 0.30 Binding ≤ 10μM
C3SLN2-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Q47245-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 3130 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q47245_ECOLX Q47245 DNA Gyrase Subunit A, Ecolx 1500 0.31 Binding ≤ 10μM
C3SLN2_ECOLX C3SLN2 DNA Gyrase Subunit B, Ecolx 1500 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 3040 0.30 Binding ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 1730 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) -0.26 9.75 -92.26 1 7 0 79 361.373 2 ↓
Mid Mid (pH 6-8) -3.01 7.88 -73.44 2 7 1 82 362.381 1 ↓
Mid Mid (pH 6-8) -0.26 7.41 -63.01 0 7 -1 78 360.365 2 ↓

Analogs

538273
538273
22056311
22056311
22056381
22056381

Draw Identity 99% 90% 80% 70%

Popular Name: Ofloxacin Ofloxacin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2850 0.30 Binding ≤ 10μM
C3SLN2-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Q47245-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 3130 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q47245_ECOLX Q47245 DNA Gyrase Subunit A, Ecolx 1500 0.31 Binding ≤ 10μM
C3SLN2_ECOLX C3SLN2 DNA Gyrase Subunit B, Ecolx 1500 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2850 0.30 Binding ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 1730 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) -0.26 10.08 -92.39 1 7 0 79 361.373 2 ↓
Mid Mid (pH 6-8) -0.26 7.74 -63.35 0 7 -1 78 360.365 2 ↓
Mid Mid (pH 6-8) -3.01 8.22 -73.63 2 7 1 82 362.381 1 ↓

Analogs

11677069
11677069
11677074
11677074
11677077
11677077
33753897
33753897
44126623
44126623

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-3-Amino-4-oxo-4-(((R)-1-oxo-1-((2,2,4,4-tetramethylthietan-3-yl)amino)propan-2-yl)amino)butanoic acid (S)-3-Amino-4-oxo-4-(((R)-1-oxo-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.77 -4.97 -41.21 5 7 0 125 331.438 6 ↓

Analogs

39643233
39643233
39643234
39643234
1927
1927

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Popular Name: L-Phenylalanine L-Phenylalanine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 980 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 977.237221 0.70 Binding ≤ 1μM
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 977.237221 0.70 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) -1.23 4.02 -34.63 3 3 0 68 165.192 3 ↓

Analogs

388396
388396

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Popular Name: L-Leucine L-Leucine

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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) -1.38 2.28 -37.79 3 3 0 68 131.175 3 ↓

Analogs

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Popular Name: Taurine Taurine

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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) -3.80 -4.36 -57.03 3 4 0 85 125.149 2 ↓

Analogs

18274816
18274816
19014871
19014871
34448986
34448986
34448988
34448988
6661227
6661227

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Popular Name: D-Histidine D-Histidine

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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) -3.00 2.17 -31.27 4 5 0 96 155.157 3 ↓
Lo Low (pH 4.5-6) -3.00 2.05 -79.72 5 5 1 98 156.165 3 ↓

Analogs

6661404
6661404
18274816
18274816
19014871
19014871
34448986
34448986
34448988
34448988

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Popular Name: L-Histidine L-Histidine

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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) -3.00 1.48 -37.85 4 5 0 96 155.157 3 ↓
Lo Low (pH 4.5-6) -3.00 1.96 -79.54 5 5 1 98 156.165 3 ↓

Analogs

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Popular Name: Citric acid Citric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH4-6-E Carbonic Anhydrase IV (cluster #6 Of 16), Eukaryotic Eukaryotes 99 0.75 Binding ≤ 10μM
AROQ-1-B 3-dehydroquinate Dehydratase (cluster #1 Of 1), Bacterial Bacteria 2500 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 99 0.75 Binding ≤ 1μM
AROQ_HELPY Q48255 3-dehydroquinate Dehydratase, Helpy 2500 0.60 Binding ≤ 10μM
AROQ_STRCO P15474 3-dehydroquinate Dehydratase, Strco 7300 0.55 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 99 0.75 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) -1.98 3.22 -217.8 1 7 -3 141 189.099 5 ↓
Mid Mid (pH 6-8) -1.98 1.24 -131.87 2 7 -2 138 190.107 5 ↓
Lo Low (pH 4.5-6) -1.98 -0.74 -64.58 3 7 -1 135 191.115 5 ↓

Analogs

1148
1148

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Popular Name: Doxepin Hydrochloride Doxepin Hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3162 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1258.92541 0.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 11.13 -37.52 1 2 1 14 280.391 3 ↓

Analogs

4082602
4082602
5535326
5535326
5748888
5748888
174830
174830

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Popular Name: (-)-Lupinine (-)-Lupinine

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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) 1.38 3.54 -31.67 2 2 1 25 170.276 1 ↓

Analogs

56950
56950

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Popular Name: Cinchonine Cinchonine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.37 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 51 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 220 0.42 Functional ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 1800 0.37 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) 3.03 8.23 -43.02 2 3 1 38 295.406 3 ↓
Lo Low (pH 4.5-6) 3.03 8.66 -91.1 3 3 2 39 296.414 3 ↓

Analogs

4319
4319
403010
403010
403011
403011

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Popular Name: Labetalol hydrochloride Labetalol 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) 2.85 3.41 -59.96 6 5 1 100 329.42 8 ↓
Hi High (pH 8-9.5) 2.85 4.41 -83.5 5 5 0 103 328.412 8 ↓

Analogs

416
416

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Popular Name: Labetalol hydrochloride Labetalol 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) 2.85 3.42 -60.25 6 5 1 100 329.42 8 ↓
Hi High (pH 8-9.5) 2.85 4.43 -83.73 5 5 0 103 328.412 8 ↓

Analogs

403010
403010
403011
403011
416
416

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Popular Name: Labetalol hydrochloride Labetalol 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) 2.85 3.45 -59.65 6 5 1 100 329.42 8 ↓
Hi High (pH 8-9.5) 2.85 4.46 -83.75 5 5 0 103 328.412 8 ↓

Analogs

416
416

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Popular Name: Labetalol hydrochloride Labetalol 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) 2.85 3.46 -59.33 6 5 1 100 329.42 8 ↓
Hi High (pH 8-9.5) 2.85 4.47 -83.37 5 5 0 103 328.412 8 ↓

Analogs

4038341
4038341
4245609
4245609
8551993
8551993
8551994
8551994
8551995
8551995

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Popular Name: Clindamycin Clindamycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1.3 0.46 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) 2.06 1.14 -37.29 5 7 1 103 425.999 7 ↓
Hi High (pH 8-9.5) 2.06 -1.13 -8.16 4 7 0 102 424.991 7 ↓

Analogs

3978029
3978029
4038341
4038341
4245609
4245609
8551993
8551993
8551994
8551994

Draw Identity 99% 90% 80% 70%

Popular Name: Clindamycin Clindamycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1.3 0.46 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) 2.06 1.81 -37.41 5 7 1 103 425.999 7 ↓
Hi High (pH 8-9.5) 2.06 -0.5 -7.76 4 7 0 102 424.991 7 ↓

Analogs

5283961
5283961
32219017
32219017

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Popular Name: Diisobutylamine Diisobutylamine

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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) 1.99 5.16 -33.98 2 1 1 17 130.255 4 ↓

Analogs

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Popular Name: 1-Nitronaphthalene 1-Nitronaphthalene

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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) 3.06 7.36 -9.35 0 3 0 46 173.171 1 ↓

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