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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8613160
8613160
8613161
8613161
8614390
8614390
8652273
8652273
8652274
8652274

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Popular Name: INOSINE INOSINE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.82 -4.36 -29.95 4 9 0 133 268.229 2 ↓
Hi High (pH 8-9.5) -1.36 -5.48 -60.84 3 9 -1 137 267.221 2 ↓

Analogs

4015531
4015531

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Popular Name: Inosine Inosine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80583 Z80583 Vero (Kidney Cells) 0.23 0.71 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.82 -4.43 -23.87 4 9 0 133 268.229 2 ↓
Hi High (pH 8-9.5) -1.36 -6.52 -59.54 3 9 -1 137 267.221 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PENTYLENETETRAZOL PENTYLENETETRAZOL

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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) 0.51 2.96 -10.94 0 4 0 44 138.174 0 ↓

Analogs

4098919
4098919
4098920
4098920
4475321
4475321
11682059
11682059
16969582
16969582

Draw Identity 99% 90% 80% 70%

Popular Name: PODOPHYLLOTOXIN PODOPHYLLOTOXIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
O46399-1-E Beta Tubulin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
Q9MZB0-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.27 Binding ≤ 10μM
TBB-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1560 0.27 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBG1-1-E Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
Z100695-1-O WRL68 (Embryonic Hepatoma Cells) (cluster #1 Of 1), Other Other 4800 0.25 Functional ≤ 10μM
Z101973-1-O Paracentrotus Lividus (cluster #1 Of 1), Other Other 500 0.29 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 10000 0.23 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 12 0.37 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 50 0.34 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3 0.40 Functional ≤ 10μM
Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 100 0.33 Functional ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3 0.40 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 500 0.29 Functional ≤ 10μM
Z80110-1-O CV-1 (Kidney Cells) (cluster #1 Of 2), Other Other 29 0.35 Functional ≤ 10μM
Z80121-1-O DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 23 0.36 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 52 0.34 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 2750 0.26 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 8100 0.24 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 50 0.34 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 30 0.35 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8500 0.24 Functional ≤ 10μM
Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 14 0.37 Functional ≤ 10μM
Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 460 0.30 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.34 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 13 0.37 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 18 0.36 Functional ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 29 0.35 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7630 0.24 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 9 0.38 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 13 0.37 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 7 0.38 Functional ≤ 10μM
Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 60 0.34 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 7 0.38 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 17 0.36 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 500 0.29 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 8 0.38 Functional ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other Other 150 0.32 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 16 0.36 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 69 0.33 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 8 0.38 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 1000 0.28 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 1), Other Other 150 0.32 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 34 0.35 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 23 0.36 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 5 0.39 ADME/T ≤ 10μM
Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 9 0.38 ADME/T ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other Other 31 0.35 ADME/T ≤ 10μM
VE2-1-V Human Papillomavirus Regulatory Protein E2 (cluster #1 Of 1), Viral Viruses 1050 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 14 0.37 Binding ≤ 1μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 460 0.30 Binding ≤ 1μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 460 0.30 Binding ≤ 1μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1000 0.28 Binding ≤ 1μM
O46399_SHEEP O46399 Beta Tubulin, Sheep 3000 0.26 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 14 0.37 Binding ≤ 10μM
VE2_HPV1A P03118 Regulatory Protein E2, Hpv1a 1050 0.28 Binding ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1700 0.27 Binding ≤ 10μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 1560 0.27 Binding ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 460 0.30 Binding ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1700 0.27 Binding ≤ 10μM
TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 1700 0.27 Binding ≤ 10μM
Q9MZB0_SHEEP Q9MZB0 Tubulin Alpha-1 Chain, Sheep 3000 0.26 Binding ≤ 10μM
TBA1A_HUMAN Q71U36 Tubulin Alpha-3 Chain, Human 2180 0.26 Binding ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1700 0.27 Binding ≤ 10μM
TBB_PIG P02554 Tubulin Beta Chain, Pig 1560 0.27 Binding ≤ 10μM
TBB2B_RAT Q3KRE8 Tubulin Beta Chain, Rat 2180 0.26 Binding ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB3_RAT Q4QRB4 Tubulin Beta-3 Chain, Rat 2180 0.26 Binding ≤ 10μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB5_HUMAN P07437 Tubulin Beta-5 Chain, Human 2180 0.26 Binding ≤ 10μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1000 0.28 Binding ≤ 10μM
TBG1_RAT P83888 Tubulin Gamma-1 Chain, Rat 2180 0.26 Binding ≤ 10μM
Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 3 0.40 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 12 0.37 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 9.1 0.38 Functional ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 500 0.29 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 7.2 0.38 Functional ≤ 10μM
Z80110 Z80110 CV-1 (Kidney Cells) 29 0.35 Functional ≤ 10μM
Z80121 Z80121 DMS-79 (Small Cell Lung Carcinoma Cells) 23 0.36 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 2970 0.26 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 7.2 0.38 Functional ≤ 10μM
Z80866 Z80866 GLC4 Cell Line 150 0.32 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 1000 0.28 Functional ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 17 0.36 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 100 0.33 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 24 0.36 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2750 0.26 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 8100 0.24 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 11 0.37 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 50 0.34 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 2.9 0.40 Functional ≤ 10μM
Z81244 Z81244 J774 (Macrophage Cells) 16.4 0.36 Functional ≤ 10μM
Z80819 Z80819 J774.2 11.3 0.37 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 30 0.35 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 0.5 0.43 Functional ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 12 0.37 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 15 0.37 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 26 0.35 Functional ≤ 10μM
Z80284 Z80284 MOLT-3 (T-lymphoblastic Leukemia Cells) 14 0.37 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 460 0.30 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 12 0.37 Functional ≤ 10μM
Z101973 Z101973 Paracentrotus Lividus 20 0.36 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 10 0.37 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 12 0.37 Functional ≤ 10μM
Z80414 Z80414 Raji (B-lymphoblastic Cells) 18 0.36 Functional ≤ 10μM
Z80427 Z80427 RKO (Colon Carcinoma) 29 0.35 Functional ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1200 0.28 Functional ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 350 0.30 Functional ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1200 0.28 Functional ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1200 0.28 Functional ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 350 0.30 Functional ≤ 10μM
Z50651 Z50651 Vesicular Stomatitis Virus 100 0.33 Functional ≤ 10μM
Z100695 Z100695 WRL68 (Embryonic Hepatoma Cells) 4800 0.25 Functional ≤ 10μM
Z80052 Z80052 C8166 (Leukemic T-cells) 150 0.32 ADME/T ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 3 0.40 ADME/T ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 10 0.37 ADME/T ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 31 0.35 ADME/T ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 12.5 0.37 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 16 0.36 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) 1.32 4.95 -16.81 1 8 0 93 414.41 4 ↓

Analogs

896755
896755

Draw Identity 99% 90% 80% 70%

Popular Name: Metolazone Metolazone

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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) 2.77 3.79 -17.4 3 6 0 93 365.842 2 ↓

Analogs

601254
601254

Draw Identity 99% 90% 80% 70%

Popular Name: Metolazone Metolazone

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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) 2.77 3.71 -17.08 3 6 0 93 365.842 2 ↓

Analogs

1639
1639
931
931

Draw Identity 99% 90% 80% 70%

Popular Name: Loxapine Succinate Loxapine Succinate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 50 0.44 Binding ≤ 10μM
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 43 0.45 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 5500 0.32 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.47 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 21 0.47 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 18 0.47 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 18 0.47 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 21 0.47 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 21 0.47 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 22 0.47 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 14 0.48 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 1000 0.37 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 6 0.50 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1000 0.37 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 15 0.48 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 43 0.45 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 18 0.47 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 21 0.47 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 21 0.47 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 22 0.47 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 14 0.48 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 1000 0.37 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 5500 0.32 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 6 0.50 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1000 0.37 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 15 0.48 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 43 0.45 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.32 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) 4.25 7.92 -8.16 0 4 0 33 327.815 1 ↓

Analogs

22001248
22001248

Draw Identity 99% 90% 80% 70%

Popular Name: Isradipine Isradipine

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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) 3.81 8.59 -22.3 1 8 0 104 371.393 6 ↓

Analogs

607939
607939

Draw Identity 99% 90% 80% 70%

Popular Name: Isradipine Isradipine

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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) 3.81 8.58 -22.86 1 8 0 104 371.393 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Edrophonium chloride Edrophonium chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5360 0.61 Binding ≤ 10μM
Z50512-3-O Cavia Porcellus (cluster #3 Of 7), Other Other 2770 0.65 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 200 0.78 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 200 0.78 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 200 0.78 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 200 0.78 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 2770 0.65 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 4.96 -29.63 1 2 1 20 166.244 2 ↓
Hi High (pH 8-9.5) -2.06 5.72 -41.43 0 2 0 23 165.236 2 ↓

Analogs

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Popular Name: Chlormezanone Chlormezanone

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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) 1.44 3.11 -13.33 0 4 0 54 273.741 1 ↓

Analogs

2944385
2944385
3651055
3651055

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Popular Name: HYDROXYPROGESTERONE HYDROXYPROGESTERONE

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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) 2.86 7.53 -9.7 1 3 0 54 330.468 1 ↓

Analogs

2944385
2944385
3651055
3651055

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Popular Name: HYDROXYPROGESTERONE HYDROXYPROGESTERONE

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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) 2.86 8.23 -10.11 1 3 0 54 330.468 1 ↓

Analogs

2944385
2944385
3651055
3651055

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Popular Name: HYDROXYPROGESTERONE HYDROXYPROGESTERONE

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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) 2.86 7.36 -9.61 1 3 0 54 330.468 1 ↓

Analogs

3651055
3651055
4026263
4026263
4026264
4026264
4081723
4081723
4081725
4081725

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Popular Name: HYDROXYPROGESTERONE HYDROXYPROGESTERONE

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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) 2.86 7.5 -10.57 1 3 0 54 330.468 1 ↓

Analogs

3984049
3984049
3984050
3984050
3984051
3984051
4083557
4083557
4535851
4535851

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Popular Name: CORTISONE CORTISONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 4.8 -14.45 2 5 0 92 360.45 2 ↓

Analogs

3984050
3984050
3984051
3984051
4083557
4083557
4535851
4535851
17013382
17013382

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Popular Name: CORTISONE CORTISONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 4.32 -16.13 2 5 0 92 360.45 2 ↓

Analogs

3984051
3984051
4083557
4083557
4535851
4535851
17013382
17013382
3830602
3830602

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Popular Name: CORTISONE CORTISONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 4.74 -19.42 2 5 0 92 360.45 2 ↓

Analogs

4083557
4083557
4535851
4535851
3830602
3830602

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Popular Name: CORTISONE CORTISONE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 4.71 -15.34 2 5 0 92 360.45 2 ↓

Analogs

496649
496649

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Popular Name: N,N-Diethyl-3-methylbenzamide N,N-Diethyl-3-methylbenzamide

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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) 2.08 6.93 -8.5 0 2 0 20 191.274 3 ↓

Analogs

43772721
43772721
43772723
43772723
43772724
43772724
43772726
43772726
43772732
43772732

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Popular Name: MEVASTATIN MEVASTATIN

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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) 4.11 10.9 -13.8 1 5 0 73 390.52 7 ↓

Analogs

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Popular Name: MEVASTATIN MEVASTATIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.38 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.37 Binding ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 30 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_RAT P51639 HMG-CoA Reductase, Rat 1 0.45 Binding ≤ 1μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 28.4 0.38 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 1 0.45 Binding ≤ 10μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 28.4 0.38 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 30 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) 4.11 10.68 -12.93 1 5 0 73 390.52 7 ↓

Analogs

43772721
43772721
43772723
43772723
43772724
43772724
43772726
43772726
43772732
43772732

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Popular Name: MEVASTATIN MEVASTATIN

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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) 4.11 10.79 -11.72 1 5 0 73 390.52 7 ↓

Analogs

3831450
3831450

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Popular Name: MEVASTATIN MEVASTATIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 28.4 0.38 Binding ≤ 1μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 28.4 0.38 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) 4.11 10.52 -8.63 1 5 0 73 390.52 7 ↓

Analogs

2577829
2577829

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Popular Name: 2,6-Di-tert-butyl-4-methylphenol 2,6-Di-tert-butyl-4-methylphenol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 630 0.54 Binding ≤ 10μM
Z100766-1-O Radical Scavenging Activity (cluster #1 Of 2), Other Other 3250 0.48 Functional ≤ 10μM
Z102317-1-O Brain (cluster #1 Of 2), Other Other 6200 0.46 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 900 0.53 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 3180 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 630 0.54 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 630 0.54 Binding ≤ 10μM
Z102317 Z102317 Brain 4030 0.47 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 3180 0.48 Functional ≤ 10μM
Z100766 Z100766 Radical Scavenging Activity 1700 0.50 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1700 0.50 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.43 7.87 -2.46 1 1 0 20 220.356 2 ↓

Analogs

8214987
8214987
8214988
8214988
8214989
8214989

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Popular Name: filipin filipin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 -14.89 -14.02 9 11 0 208 654.838 5 ↓

Analogs

8214988
8214988
8214989
8214989
8214986
8214986

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Popular Name: filipin filipin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 -11.68 -13.1 9 11 0 208 654.838 5 ↓

Analogs

8214989
8214989
8214986
8214986
8214987
8214987

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Popular Name: filipin filipin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 -12.49 -13.67 9 11 0 208 654.838 5 ↓

Analogs

8214986
8214986
8214987
8214987
8214988
8214988

Draw Identity 99% 90% 80% 70%

Popular Name: filipin filipin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 -13.03 -12.41 9 11 0 208 654.838 5 ↓

Analogs

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Popular Name: (2-hydroxy-4-methoxyphenyl)(4-methylphenyl)methanone (2-hydroxy-4-methoxyphenyl)(4-me…

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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) 3.81 5.14 -8.02 1 3 0 47 242.274 3 ↓
Hi High (pH 8-9.5) 3.81 5.92 -47.76 0 3 -1 49 241.266 3 ↓

Analogs

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Popular Name: ISOBUTAMBEN ISOBUTAMBEN

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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) 2.31 5.39 -6.68 2 3 0 52 193.246 4 ↓

Analogs

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Popular Name: NICOPHOLINE NICOPHOLINE

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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) -0.49 2.08 -8.39 0 4 0 42 192.218 1 ↓

Analogs

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Popular Name: Trichloroisocyanuric acid Trichloroisocyanuric 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) 0.18 3.38 -2.48 0 6 0 66 232.41 0 ↓

Analogs

6855191
6855191
6855194
6855194
6855198
6855198
6855201
6855201
39332519
39332519

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Popular Name: TERPENE HYDRATE TERPENE HYDRATE

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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) 1.61 0.24 -4.02 2 2 0 40 172.268 1 ↓

Analogs

4975824
4975824

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Popular Name: 2-Ethylhexyl 2-cyano-3,3-diphenylacrylate 2-Ethylhexyl 2-cyano-3,3-dipheny…

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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) 6.54 15.46 -5.79 0 3 0 50 361.485 10 ↓

Analogs

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Popular Name: CASANTHRANOL [cascaroside A shown] CASANTHRANOL [cascaroside A 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) -0.08 -7.53 -18.4 7 10 0 177 434.397 4 ↓
Hi High (pH 8-9.5) -0.08 -6.54 -69.77 6 10 -1 180 433.389 4 ↓
Hi High (pH 8-9.5) -0.08 -6.54 -65.63 6 10 -1 180 433.389 4 ↓

Analogs

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Popular Name: Isovaleramide Isovaleramide

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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) 0.70 0.35 -6.78 2 2 0 43 101.149 2 ↓

Analogs

34480190
34480190

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Popular Name: 7-HYDROXY-4-METHYLCOUMARIN 7-HYDROXY-4-METHYLCOUMARIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB3-2-E Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 1000 0.65 Binding ≤ 1μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 1000 0.65 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) 1.89 3.72 -12.48 1 3 0 50 176.171 0 ↓

Analogs

43273992
43273992

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Popular Name: NONIVAMIDE NONIVAMIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 550 0.42 Functional ≤ 10μM
TRPV2-1-E Transient Receptor Potential Cation Channel Subfamily V Member 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.42 Functional ≤ 10μM
TRPV4-1-E Transient Receptor Potential Cation Channel Subfamily V Member 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.42 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 400 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 550 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 400 0.43 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 550 0.42 Functional ≤ 10μM
TRPV2_RAT Q9WUD2 Transient Receptor Potential Cation Channel Subfamily V Member 2, Rat 550 0.42 Functional ≤ 10μM
TRPV4_RAT Q9ERZ8 Transient Receptor Potential Cation Channel Subfamily V Member 4, Rat 550 0.42 Functional ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 550 0.42 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.12 -1.49 -9.46 2 4 0 58 293.407 10 ↓

Analogs

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Popular Name: Phenothiazine Phenothiazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 940 0.60 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 940 0.60 Binding ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 6000 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 940 0.60 Binding ≤ 1μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 940 0.60 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1400 0.59 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 940 0.60 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 940 0.60 Binding ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 6000 0.52 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) 4.01 7.11 -6.01 1 1 0 16 199.278 0 ↓

Analogs

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Popular Name: 4'-Hydroxypropiophenone 4'-Hydroxypropiophenone

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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) 1.86 2.94 -8.03 1 2 0 37 150.177 2 ↓

Analogs

33804374
33804374

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Popular Name: 2-(HYDROXYMETHYL)PYRIDINE 2-(HYDROXYMETHYL)PYRIDINE

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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) 0.11 0.18 -5.47 1 2 0 33 109.128 1 ↓
Lo Low (pH 4.5-6) 0.11 0.59 -30.28 2 2 1 34 110.136 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Guaiacol Guaiacol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 2940 0.86 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 2940 0.86 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 1.63 -5.69 1 2 0 29 124.139 1 ↓

Analogs

12409058
12409058

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Popular Name: 5-Hydroxy-2-adamantanone 5-Hydroxy-2-adamantanone

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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) 1.14 2.39 -5.27 1 2 0 37 166.22 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Fluroxene Fluroxene

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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) 1.53 2.75 -4.47 0 1 0 9 126.077 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: HEXYLENE GLYCOL HEXYLENE GLYCOL

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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) 0.49 -0.03 -3.97 2 2 0 40 118.176 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: HEXYLENE GLYCOL HEXYLENE GLYCOL

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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) 0.49 -0.39 -4.1 2 2 0 40 118.176 2 ↓

Analogs

39343114
39343114

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Popular Name: 4-METHYLPYRAZOLE 4-METHYLPYRAZOLE

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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) 0.70 1.64 -4.93 1 2 0 29 82.106 0 ↓

Analogs

1238584
1238584

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Popular Name: 3-Methyl-1-pentyn-3-ol 3-Methyl-1-pentyn-3-ol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.15 1.44 -3.1 1 1 0 20 98.145 1 ↓

Analogs

1238583
1238583

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Methyl-1-pentyn-3-ol 3-Methyl-1-pentyn-3-ol

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.15 1.4 -3.15 1 1 0 20 98.145 1 ↓

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = mspharmakon
filter.purchasability = purchasable

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SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'mspharmakon' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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