UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37015738
37015738
37015739
37015739
37015742
37015742
37015757
37015757
37015758
37015758

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Popular Name: Pomalidomide Pomalidomide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other Other 13 0.55 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 25 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 25 0.53 Binding ≤ 1μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 13 0.55 Binding ≤ 1μM
Z50587 Z50587 Homo Sapiens 25 0.53 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 13 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) -0.54 -3.29 -15.9 3 7 0 111 273.248 1 ↓

Analogs

3940470
3940470
37015738
37015738
37015739
37015739
37015742
37015742
37015757
37015757

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Popular Name: Pomalidomide Pomalidomide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other Other 13 0.55 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other Other 93 0.49 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 25 0.53 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 73 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 14 0.55 Binding ≤ 1μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 3.9 0.59 Binding ≤ 1μM
Z50587 Z50587 Homo Sapiens 14 0.55 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 3.9 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) -0.54 -3.54 -13.7 3 7 0 111 273.248 1 ↓

Analogs

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Popular Name: Canagliflozin Canagliflozin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.92 2.92 -11.1 4 5 0 90 444.524 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Veramyst Veramyst

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.1 0.38 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 0.1 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) 4.89 4.25 -22.44 1 6 0 93 538.584 6 ↓

Analogs

8575883
8575883
21988960
21988960
21988964
21988964
21988967
21988967

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Popular Name: Formestane Formestane

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 92 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 27 0.48 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 27 0.48 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 7.07 -9.61 1 3 0 54 302.414 0 ↓

Analogs

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Popular Name: 4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluoro-N-methylbenzamide 4-(3-(4-Cyano-3-(trifluoromethyl…

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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) 4.03 11.17 -21.58 1 6 0 76 464.444 4 ↓

Analogs

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Popular Name: Aclidinium bromide Aclidinium bromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACM3-3-E Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.1 0.42 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.1 0.42 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.1 0.42 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.199526231 0.41 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.158489319 0.42 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.1 0.42 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.1 0.42 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.1 0.42 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.199526231 0.41 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.158489319 0.42 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) 0.59 14.06 -41.76 1 5 1 56 484.663 10 ↓
Hi High (pH 8-9.5) 0.59 14.78 -62.29 0 5 0 59 483.655 10 ↓

Analogs

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Popular Name: Regorafenib Regorafenib

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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) 4.85 -0.55 -12.57 3 7 0 92 482.821 6 ↓

Analogs

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Popular Name: Carfilzomib Carfilzomib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PSB8-1-E Proteasome Subunit Beta Type-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PSB8_HUMAN P28062 Proteasome Subunit Beta Type-8, Human 14 0.21 Binding ≤ 1μM
PSB8_HUMAN P28062 Proteasome Subunit Beta Type-8, Human 14 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.94 9.32 -14.74 4 12 0 158 719.924 20 ↓
Lo Low (pH 4.5-6) 3.94 12.61 -46.9 5 12 1 160 720.932 20 ↓

Analogs

4533786
4533786

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Popular Name: OMEGA-3-ACID ESTERS (EPA shown) OMEGA-3-ACID ESTERS (EPA shown)

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.08 15.63 -5.46 0 2 0 26 330.512 15 ↓

Analogs

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Popular Name: Ruxolitinib Ruxolitinib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK1-1-E Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.39 Binding ≤ 10μM
TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 3 0.52 Binding ≤ 1μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 3 0.52 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 430 0.39 Binding ≤ 1μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 19 0.47 Binding ≤ 1μM
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 3 0.52 Binding ≤ 10μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 3 0.52 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 430 0.39 Binding ≤ 10μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 19 0.47 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 9.25 -17.45 1 6 0 83 306.373 4 ↓

Analogs

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Popular Name: Boceprevir Boceprevir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 6200 0.20 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.28 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 760 0.23 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.27 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.26 Binding ≤ 10μM
CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 14 0.30 Binding ≤ 10μM
Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 200 0.25 Functional ≤ 10μM
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 40 0.28 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 760 0.23 Binding ≤ 1μM
CATL2_HUMAN O60911 Cathepsin L2, Human 75 0.27 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 120 0.26 Binding ≤ 1μM
CMA1_HUMAN P23946 Chymase, Human 32 0.28 Binding ≤ 1μM
Z50643 Z50643 Hepatitis C Virus 14 0.30 Binding ≤ 1μM
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 14 0.30 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 6200 0.20 Binding ≤ 10μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 1100 0.23 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 40 0.28 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 760 0.23 Binding ≤ 10μM
CATL2_HUMAN O60911 Cathepsin L2, Human 75 0.27 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 120 0.26 Binding ≤ 10μM
CMA1_HUMAN P23946 Chymase, Human 32 0.28 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 14 0.30 Binding ≤ 10μM
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 14 0.30 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 200 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) 1.80 6.18 -13.07 5 10 0 151 519.687 10 ↓

Analogs

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Popular Name: Boceprevir Boceprevir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 6200 0.20 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.28 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 760 0.23 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.27 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.26 Binding ≤ 10μM
CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 14 0.30 Binding ≤ 10μM
Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 200 0.25 Functional ≤ 10μM
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 0.30 Binding ≤ 10μM
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 0.30 Binding ≤ 10μM
D2K2A8-1-V Hepatitis C Virus NS4A Protein (cluster #1 Of 1), Viral Viruses 14 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 40 0.28 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 760 0.23 Binding ≤ 1μM
CATL2_HUMAN O60911 Cathepsin L2, Human 75 0.27 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 120 0.26 Binding ≤ 1μM
CMA1_HUMAN P23946 Chymase, Human 32 0.28 Binding ≤ 1μM
Z50643 Z50643 Hepatitis C Virus 14 0.30 Binding ≤ 1μM
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 14 0.30 Binding ≤ 1μM
D2K2A8_9HEPC D2K2A8 Hepatitis C Virus NS4A Protein, 9hepc 14 0.30 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 6200 0.20 Binding ≤ 10μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 1100 0.23 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 40 0.28 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 760 0.23 Binding ≤ 10μM
CATL2_HUMAN O60911 Cathepsin L2, Human 75 0.27 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 120 0.26 Binding ≤ 10μM
CMA1_HUMAN P23946 Chymase, Human 32 0.28 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 14 0.30 Binding ≤ 10μM
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 14 0.30 Binding ≤ 10μM
D2K2A8_9HEPC D2K2A8 Hepatitis C Virus NS4A Protein, 9hepc 14 0.30 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 200 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) 1.80 6.12 -12.14 5 10 0 151 519.687 10 ↓

Analogs

3977999
3977999
3978000
3978000
4544103
4544103
8612734
8612734
11616273
11616273

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Popular Name: Estradiol valerate Estradiol valerate

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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) 5.56 11.28 -7.13 1 3 0 47 356.506 5 ↓

Analogs

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Popular Name: Rilpivirine Rilpivirine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1998 0.28 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 0.1 0.50 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1096 0.30 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) 5.46 3.57 -12.57 2 6 0 97 366.428 5 ↓

Analogs

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Popular Name: 2-Chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide 2-Chloro-N-(4-chloro-3-(pyridin-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
ALBU-1-E Serum Albumin (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.27 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SHH_MOUSE Q62226 Sonic Hedgehog Protein, Mouse 13 0.41 Binding ≤ 1μM
SHH_HUMAN Q15465 Sonic Hedgehog Protein, Human 15 0.41 Binding ≤ 1μM
SHH_MOUSE Q62226 Sonic Hedgehog Protein, Mouse 13 0.41 Binding ≤ 10μM
SHH_HUMAN Q15465 Sonic Hedgehog Protein, Human 15 0.41 Binding ≤ 10μM
ALBU_RAT P02770 Serum Albumin, Rat 5800 0.27 ADME/T ≤ 10μM
ALBU_HUMAN P02768 Serum Albumin, Human 5500 0.27 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) 3.56 7.07 -22.4 1 5 0 76 421.305 4 ↓

Analogs

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Popular Name: Deferiprone Deferiprone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 1290 0.82 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 3900 0.76 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 200 0.94 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50416 Z50416 Aspergillus Fumigatus 1290 0.82 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 200 0.94 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 3900 0.76 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) -0.60 2.44 -15.62 1 3 0 42 139.154 0 ↓

Analogs

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Popular Name: VX-770 VX-770

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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) 4.78 9.62 -15.78 3 5 0 82 392.499 4 ↓

Analogs

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Popular Name: Tafluprost Tafluprost

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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) 4.62 9.75 -11.2 2 5 0 76 452.538 13 ↓

Analogs

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Popular Name: Ticagrelor Ticagrelor

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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) 2.12 3.98 -20.91 4 10 0 138 522.578 10 ↓

Analogs

34636112
34636112
608106
608106

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Popular Name: Tofisopam Tofisopam

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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) 3.66 8.2 -14.87 0 6 0 62 382.46 6 ↓

Analogs

3831552
3831552
34636112
34636112

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Popular Name: Tofisopam Tofisopam

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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) 3.66 8.27 -14.96 0 6 0 62 382.46 6 ↓

Analogs

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Popular Name: Nandrolone decanoate Nandrolone decanoate

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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) 7.66 3.68 -10.9 0 3 0 43 428.657 10 ↓

Analogs

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Popular Name: Sulfamoxole Sulfamoxole

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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 -0.84 -18.84 3 6 0 101 267.31 2 ↓
Mid Mid (pH 6-8) 0.64 -1.63 -55.15 2 6 -1 100 266.302 3 ↓
Lo Low (pH 4.5-6) 0.81 -0.98 -62.25 4 6 1 103 268.318 2 ↓

Analogs

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Popular Name: Diloxanide furoate Diloxanide furoate

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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) 3.33 3.01 -12.25 0 5 0 59 328.151 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Asclera Asclera

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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) 5.05 -0.93 -4.32 1 2 0 29 230.392 13 ↓

Analogs

38141475
38141475
8214628
8214628

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Popular Name: Nonoxynol-9 Nonoxynol-9

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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) 4.12 11.13 -18.22 1 10 0 103 616.833 35 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Nepafenac Nepafenac

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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) 1.69 3.42 -12.55 4 4 0 86 254.289 4 ↓

Analogs

34223289
34223289
20225
20225
3874476
3874476
3874475
3874475
1773
1773

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Popular Name: Relistor Relistor

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.33 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 900 0.33 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6.3 0.44 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 170 0.36 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 900 0.33 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6.3 0.44 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 170 0.36 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) -2.63 -1.13 -52.08 2 5 1 66 356.442 2 ↓

Analogs

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Popular Name: Dimercaprol Dimercaprol

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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) 0.31 -0.02 -4.26 1 1 0 20 124.23 2 ↓
Hi High (pH 8-9.5) 0.31 0.52 -43.59 1 1 -1 20 123.222 2 ↓
Hi High (pH 8-9.5) 0.31 0.5 -43.08 1 1 -1 20 123.222 2 ↓

Analogs

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Popular Name: Dimercaprol Dimercaprol

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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) 0.31 -0.07 -2.95 1 1 0 20 124.23 2 ↓
Hi High (pH 8-9.5) 0.31 0.47 -38.82 1 1 -1 20 123.222 2 ↓

Analogs

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Popular Name: Difluprednate Difluprednate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.92 12.28 -21.69 1 7 0 107 508.558 8 ↓

Analogs

6578890
6578890

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Popular Name: Benzyl alcohol Benzyl alcohol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 1.82 -4.35 1 1 0 20 108.14 1 ↓

Analogs

11680520
11680520
11680526
11680526
22059945
22059945

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Popular Name: Gestodene Gestodene

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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) 3.54 8.56 -8.88 1 2 0 37 310.437 1 ↓

Analogs

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Popular Name: Methyltestosterone Methyltestosterone

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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) 3.69 7.55 -6.8 1 2 0 37 302.458 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methacholine chloride Methacholine chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic Eukaryotes 59 0.92 Binding ≤ 10μM
ACM4-2-E Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic Eukaryotes 1600 0.74 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.81 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.88 Functional ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.78 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 380 0.82 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 380 0.82 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 380 0.82 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 380 0.82 Binding ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 1600 0.74 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 1600 0.74 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 400 0.81 Functional ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 120 0.88 Functional ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 700 0.78 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) -3.20 7.01 -33.25 0 3 1 26 160.237 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methacholine chloride Methacholine chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic Eukaryotes 59 0.92 Binding ≤ 10μM
ACM4-2-E Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic Eukaryotes 1600 0.74 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.81 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.88 Functional ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.78 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 380 0.82 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 380 0.82 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 380 0.82 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 380 0.82 Binding ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 1600 0.74 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 1600 0.74 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 400 0.81 Functional ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 120 0.88 Functional ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 700 0.78 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) -3.20 7.02 -33.28 0 3 1 26 160.237 4 ↓

Analogs

43427402
43427402
8214360
8214360
8214363
8214363

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Popular Name: Artemether Artemether

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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 0.54 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 3 0.57 Functional ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 310 0.43 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 7240 0.34 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 8030 0.34 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 9100 0.34 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 8540 0.34 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 9660 0.33 Functional ≤ 10μM
Z81338-3-O T-cells (cluster #3 Of 3), Other Other 3820 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 8540 0.34 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 9660 0.33 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1.26 0.59 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1.26 0.59 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 7240 0.34 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 8030 0.34 Functional ≤ 10μM
Z81338 Z81338 T-cells 3820 0.36 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 310 0.43 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 9100 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 5.25 -6.37 0 5 0 46 298.379 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Apixaban Apixaban

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 3100 0.23 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 329 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 0.1 0.41 Binding ≤ 1μM
FA10_RABIT O19045 Coagulation Factor X, Rabit 0.17 0.40 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 0.1 0.41 Binding ≤ 10μM
FA10_RABIT O19045 Coagulation Factor X, Rabit 0.17 0.40 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 3100 0.23 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 325 0.27 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) 1.78 -1.89 -17.12 2 9 0 111 459.506 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Agomelatine Agomelatine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
MTR1B-2-E Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.62 Functional ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.62 Functional ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.53 0.72 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.53 0.72 Binding ≤ 1μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.53 0.72 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.53 0.72 Binding ≤ 10μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.53 0.72 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.53 0.72 Binding ≤ 10μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 10.1 0.62 Functional ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 10.1 0.62 Functional ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 10.1 0.62 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) 2.46 -0.43 -12.34 1 3 0 38 243.306 4 ↓

Analogs

3964523
3964523

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Popular Name: Saxagliptin Saxagliptin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.40 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 0.6 0.56 Binding ≤ 1μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 100 0.43 Binding ≤ 1μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 130 0.42 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 0.6 0.56 Binding ≤ 10μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 100 0.43 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 130 0.42 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) 0.84 2.91 -12.9 3 5 0 90 315.417 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Avanafil Avanafil

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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) 1.31 7.05 -15.07 3 10 0 125 483.96 9 ↓
Mid Mid (pH 6-8) 1.31 7.47 -37.87 4 10 1 127 484.968 9 ↓

Analogs

1494180
1494180

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Popular Name: Rivaroxaban Rivaroxaban

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 0.4 0.45 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 0.4 0.45 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) 2.53 -3.62 -20.72 1 8 0 88 435.889 5 ↓

Analogs

29562604
29562604

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Popular Name: Lacosamide Lacosamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 362 0.50 Binding ≤ 10μM
CAH12-6-E Carbonic Anhydrase XII (cluster #6 Of 9), Eukaryotic Eukaryotes 3713 0.42 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 1210 0.46 Binding ≤ 10μM
CAH14-8-E Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic Eukaryotes 473 0.49 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 461 0.49 Binding ≤ 10μM
CAH2-14-E Carbonic Anhydrase II (cluster #14 Of 15), Eukaryotic Eukaryotes 331 0.50 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 374 0.50 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 525 0.49 Binding ≤ 10μM
CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 4565 0.42 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 341 0.50 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 412 0.50 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4446 0.42 Binding ≤ 10μM
CAH9-7-E Carbonic Anhydrase IX (cluster #7 Of 11), Eukaryotic Eukaryotes 353 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 461 0.49 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 362 0.50 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 331 0.50 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 374 0.50 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 525 0.49 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 353 0.50 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 341 0.50 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 412 0.50 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 473 0.49 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 461 0.49 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 362 0.50 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 331 0.50 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 374 0.50 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 525 0.49 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 353 0.50 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 4565 0.42 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 341 0.50 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 412 0.50 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 4446 0.42 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 3713 0.42 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 1210 0.46 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 473 0.49 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) -0.07 -2.84 -9.35 2 5 0 67 250.298 6 ↓

Analogs

11617063
11617063

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Popular Name: CVT-3146 CVT-3146

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 290 0.33 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 297 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 290 0.33 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 297 0.33 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 290 0.33 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 297 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.27 -3.31 -23.49 6 13 0 186 390.36 4 ↓
Lo Low (pH 4.5-6) -1.27 -2.93 -33.2 7 13 1 188 391.368 4 ↓
Lo Low (pH 4.5-6) -1.27 -7.78 -35.75 7 13 1 188 391.368 4 ↓

Analogs

1490477
1490477

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Popular Name: Tolvaptan Tolvaptan

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 0.79 0.40 Binding ≤ 1μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 0.43 0.41 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 0.79 0.40 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 0.43 0.41 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.94 -0.59 -11.63 2 5 0 69 448.95 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Prasugrel Prasugrel

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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) 3.61 11.25 -10.79 0 4 0 47 373.449 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Prasugrel Prasugrel

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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) 3.61 11.7 -15.15 0 4 0 47 373.449 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Rufinamide Rufinamide

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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) 0.74 1.5 -10.16 2 5 0 74 238.197 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Rimonabant Rimonabant

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 514 0.29 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4800 0.25 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8990 0.24 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.39 ADME/T ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2 0.41 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 1.8 0.41 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 0.19 0.45 Binding ≤ 1μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 0.17 0.46 Binding ≤ 1μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 514 0.29 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 1.9 0.41 Binding ≤ 1μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 1.8 0.41 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 0.19 0.45 Binding ≤ 10μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 0.17 0.46 Binding ≤ 10μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 1640 0.27 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 1.9 0.41 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2790 0.26 Binding ≤ 10μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 8990 0.24 Functional ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 0.11 0.46 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 0.25 0.45 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 1.98 0.41 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1.1 0.42 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 5.3 0.39 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) 5.22 12.29 -7.95 1 5 0 50 463.796 4 ↓

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