UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2146111
2146111
4214170
4214170

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Popular Name: IPRATROPIUM BROMIDE IPRATROPIUM BROMIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.51 0.51 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1.02 0.52 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.83 0.53 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.51 0.51 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1.02 0.52 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.83 0.53 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) -1.47 9.34 -34.51 1 4 1 47 332.464 6 ↓

Analogs

1693568
1693568
1758808
1758808

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Popular Name: BENZO[A]PYRENE BENZO[A]PYRENE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AHR-2-E Aryl Hydrocarbon Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AHR_HUMAN P35869 Aryl Hydrocarbon Receptor, Human 2700 0.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.01 12 -9.02 0 0 0 0 252.316 0 ↓

Analogs

44135764
44135764

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Popular Name: Amprenavir Amprenavir

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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) 4.13 3.8 -19.49 4 9 0 131 505.637 12 ↓

Analogs

44135764
44135764

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Popular Name: AMPRENAVIR AMPRENAVIR

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 260 0.26 ADME/T ≤ 10μM
CP3A5-1-E Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.27 ADME/T ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 30 0.30 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 440 0.25 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 98 0.28 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 98 0.28 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 440 0.25 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 36 0.30 Functional ≤ 10μM
Z80295-7-O MT4 (Lymphocytes) (cluster #7 Of 8), Other Other 440 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.40 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.40 Binding ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 130 0.28 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 10.7 0.32 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 10000 0.20 Functional ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 150 0.27 Functional ≤ 10μM
Z80294 Z80294 MT2 (Lymphocytes) 28 0.30 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 10 0.32 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 260 0.26 ADME/T ≤ 10μM
CP3A5_HUMAN P20815 Cytochrome P450 3A5, Human 200 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) 4.13 4.23 -14.86 4 9 0 131 505.637 12 ↓

Analogs

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Popular Name: Benzo[e]pyrene Benzo[e]pyrene

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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) 5.99 11.82 -9.54 0 0 0 0 252.316 0 ↓

Analogs

1530855
1530855

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Popular Name: Aminoglutethimide Aminoglutethimide

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 2.19 -10.22 3 4 0 72 232.283 2 ↓

Analogs

1530856
1530856

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Popular Name: Aminoglutethimide Aminoglutethimide

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 2.15 -10.17 3 4 0 72 232.283 2 ↓

Analogs

3882040
3882040
3882041
3882041
3882042
3882042
3977908
3977908
3977909
3977909

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Popular Name: Triamcinolone acetonide Triamcinolone acetonide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80951-4-O NIH3T3 (Fibroblasts) (cluster #4 Of 4), Other Other 2500 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80951 Z80951 NIH3T3 (Fibroblasts) 1600 0.26 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) 2.56 5.61 -17.63 2 6 0 93 434.504 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Noscapine Noscapine

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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) 2.82 5.92 -13.73 0 8 0 76 413.426 4 ↓

Analogs

26895588
26895588
33754608
33754608

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Popular Name: Fenofibrate Fenofibrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 62 0.40 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 3210 0.31 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 570 0.35 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.32 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 7943 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FABPL_RAT P02692 Fatty Acid-binding Protein, Liver, Rat 130 0.39 Binding ≤ 1μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 1000 0.34 Binding ≤ 1μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 570 0.35 Binding ≤ 1μM
FABPL_RAT P02692 Fatty Acid-binding Protein, Liver, Rat 130 0.39 Binding ≤ 10μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 1000 0.34 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 570 0.35 Binding ≤ 10μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 2000 0.32 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.29 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) 5.54 11.71 -10.11 0 4 0 53 360.837 7 ↓

Analogs

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Popular Name: CELECOXIB CELECOXIB

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 140 0.37 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 713 0.33 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 34 0.40 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 690 0.33 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 18 0.42 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 98 0.38 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 689 0.33 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 21 0.41 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 290 0.35 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 794 0.33 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 93 0.38 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 94 0.38 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 2170 0.30 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
COX2-1-E Cytochrome C Oxidase Subunit 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.39 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 810 0.33 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 9730 0.27 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
Q8HZR1-1-E Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5570 0.28 Binding ≤ 10μM
Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.33 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.41 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.35 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.31 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.29 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.27 ADME/T ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 108 0.38 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 21 0.41 Binding ≤ 10μM
Z100741-1-O MC9 (Mast Cells) (cluster #1 Of 2), Other Other 400 0.34 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 6670 0.28 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 5000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 34.2 0.40 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 108 0.38 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 140 0.37 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 713 0.33 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 690 0.33 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 21 0.41 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 45 0.40 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 21 0.41 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 880 0.33 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 290 0.35 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 16 0.42 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 794 0.33 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 93 0.38 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 94 0.38 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 18 0.42 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 98 0.38 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 689 0.33 Binding ≤ 1μM
PGH1_MOUSE P22437 Cyclooxygenase-1, Mouse 0.7 0.49 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 210 0.36 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 3.54 0.46 Binding ≤ 1μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 0.51 0.50 Binding ≤ 1μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 100 0.38 Binding ≤ 1μM
PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 57 0.39 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 0.519995997 0.50 Binding ≤ 1μM
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 900 0.33 Binding ≤ 1μM
COX2_SHEEP O78750 Cytochrome C Oxidase Subunit 2, Sheep 60 0.39 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 810 0.33 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 34.2 0.40 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 108 0.38 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 1010 0.32 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 713 0.33 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1017 0.32 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 690 0.33 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 45 0.40 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 21 0.41 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 290 0.35 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 880 0.33 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 16 0.42 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 794 0.33 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 93 0.38 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 94 0.38 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2170 0.30 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 18 0.42 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 98 0.38 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 689 0.33 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 210 0.36 Binding ≤ 10μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 7700 0.28 Binding ≤ 10μM
Q8HZR1_CANFA Q8HZR1 Cyclooxygenase-1, Canine 5570 0.28 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1689 0.31 Binding ≤ 10μM
PGH1_MOUSE P22437 Cyclooxygenase-1, Mouse 0.7 0.49 Binding ≤ 10μM
PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 57 0.39 Binding ≤ 10μM
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 900 0.33 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 1100 0.32 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 0.519995997 0.50 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 0.51 0.50 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 100 0.38 Binding ≤ 10μM
COX2_SHEEP O78750 Cytochrome C Oxidase Subunit 2, Sheep 60 0.39 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 810 0.33 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 21 0.41 Functional ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 290 0.35 Functional ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1880 0.31 Functional ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 110 0.37 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 164 0.37 Functional ≤ 10μM
Z100741 Z100741 MC9 (Mast Cells) 300 0.35 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 5000 0.29 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 10000 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) 3.61 5.33 -11.94 2 5 0 78 381.379 4 ↓

Analogs

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Popular Name: p-Phenylenediamine p-Phenylenediamine

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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) 0.09 0.24 -3.12 4 2 0 52 108.144 0 ↓

Analogs

8585156
8585156
3977840
3977840

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Popular Name: Flunisolide Flunisolide

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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) 2.59 5.98 -18.64 2 6 0 93 434.504 2 ↓

Analogs

8035285
8035285
8602519
8602519
8602521
8602521
8606261
8606261
8606262
8606262

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Popular Name: Flurandrenolide Flurandrenolide

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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) 2.61 5.73 -16.91 2 6 0 93 436.52 2 ↓

Analogs

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Popular Name: Levonorgestrel Levonorgestrel

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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) 3.56 8.77 -8.33 1 2 0 37 312.453 1 ↓

Analogs

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Popular Name: 6-Amino-benzo[de]isoquinoline-1,3-dione 6-Amino-benzo[de]isoquinoline-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 26 0.66 Binding ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 180 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 180 0.59 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 180 0.59 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 180 0.59 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) 1.43 1.67 -13.39 3 4 0 76 212.208 0 ↓

Analogs

7996909
7996909

Draw Identity 99% 90% 80% 70%

Popular Name: Phenethyl 3-(3,4-dihydroxyphenyl)acrylate Phenethyl 3-(3,4-dihydroxyphenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 7000 0.34 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 5012 0.35 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 4000 0.36 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 9800 0.33 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 9500 0.33 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 193 0.45 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 8000 0.34 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 8800 0.34 Functional ≤ 10μM
Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 2), Other Other 4518 0.36 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 10000 0.33 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 2360 0.38 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 9800 0.33 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 9500 0.33 Functional ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 8000 0.34 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 4000 0.36 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.35 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 193 0.45 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 4518 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) 3.36 6.23 -10.48 2 4 0 67 284.311 6 ↓

Analogs

4342821
4342821
4342824
4342824
4342826
4342826

Draw Identity 99% 90% 80% 70%

Popular Name: 6-AZAURIDINE 6-AZAURIDINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50641-1-O West Nile Virus (cluster #1 Of 2), Other Other 1200 0.49 Functional ≤ 10μM
Z50678-2-O Respiratory Syncytial Virus (cluster #2 Of 2), Other Other 1200 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 1000 0.49 Functional ≤ 10μM
Z50641 Z50641 West Nile Virus 1200 0.49 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) -2.30 -9.02 -17.18 4 9 0 138 245.191 2 ↓
Hi High (pH 8-9.5) -1.84 -11.7 -53.51 3 9 -1 141 244.183 2 ↓

Analogs

1707020
1707020
1718667
1718667

Draw Identity 99% 90% 80% 70%

Popular Name: Isopropamide iodide Isopropamide iodide

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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 10 -37.7 2 3 1 43 353.53 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isoniazid Isoniazid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.70 ADME/T ≤ 10μM
DYR-3-B Dihydrofolate Reductase (cluster #3 Of 4), Bacterial Bacteria 1 1.26 Binding ≤ 10μM
Z50309-1-O Mycobacterium Tuberculosis (cluster #1 Of 1), Other Other 300 0.91 Functional ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 7800 0.72 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_MYCTU P0A546 Dihydrofolate Reductase, Myctu 1 1.26 Binding ≤ 1μM
DYR_MYCTU P0A546 Dihydrofolate Reductase, Myctu 1 1.26 Binding ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 7800 0.72 Functional ≤ 10μM
Z50309 Z50309 Mycobacterium Tuberculosis 300 0.91 Functional ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 10000 0.70 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) -0.97 -0.4 -10.32 3 4 0 68 137.142 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10,11-Dihydro-5H-dibenz[b,f]azepine-5-carboxamide 10,11-Dihydro-5H-dibenz[b,f]azep…

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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) 3.14 -0.57 -10.02 2 3 0 46 238.29 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Hydrocortisone Hydrocortisone

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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 30 0.41 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 15 0.42 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 61 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 30 0.41 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 30 0.41 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 10 0.43 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 61 0.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.62 3.13 -14.6 3 5 0 95 362.466 2 ↓

Analogs

3634842
3634842
5762106
5762106
5923322
5923322
5932981
5932981

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Ethyl-3-MethylglutariMide 3-Ethyl-3-MethylglutariMide

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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) 0.64 1.71 -8.42 1 3 0 46 155.197 1 ↓

Analogs

3984042
3984042
4245612
4245612
4245664
4245664
4521332
4521332
26504552
26504552

Draw Identity 99% 90% 80% 70%

Popular Name: Lovastatin Lovastatin

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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 8 0.39 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.37 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.35 Functional ≤ 10μM
ICAM1-2-E Intercellular Adhesion Molecule-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3780 0.26 Functional ≤ 10μM
ITAL-2-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 3780 0.26 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 25 0.37 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 7100 0.25 Functional ≤ 10μM
Z80952-1-O HES (cluster #1 Of 1), Other Other 17 0.38 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 50 0.35 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 79 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_MOUSE Q01237 HMG-CoA Reductase, Mouse 27 0.37 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 9.2 0.39 Binding ≤ 1μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 0.1 0.48 Binding ≤ 1μM
HMDH_MOUSE Q01237 HMG-CoA Reductase, Mouse 27 0.37 Binding ≤ 10μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 9.2 0.39 Binding ≤ 10μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 0.1 0.48 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 50 0.35 Functional ≤ 10μM
Z80952 Z80952 HES 13 0.38 Functional ≤ 10μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 29 0.36 Functional ≤ 10μM
ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 3780 0.26 Functional ≤ 10μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 3780 0.26 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 25 0.37 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 7100 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) 4.35 11.28 -12.84 1 5 0 73 404.547 7 ↓

Analogs

3977802
3977802
3977801
3977801
3872772
3872772
3872774
3872774

Draw Identity 99% 90% 80% 70%

Popular Name: Halcinonide Halcinonide

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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) 3.14 8.53 -14.05 1 5 0 73 454.966 2 ↓

Analogs

4212843
4212843
607790
607790

Draw Identity 99% 90% 80% 70%

Popular Name: Colchicine Colchicine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.27 Binding ≤ 10μM
TBB-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1260 0.28 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.29 Binding ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
TBG1-1-E Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Functional ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.28 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.26 Functional ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 22 0.37 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 20 0.37 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 53 0.35 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.24 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 1400 0.28 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 18 0.37 Functional ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 12 0.38 Functional ≤ 10μM
Z80024-1-O A9 (Fibroblast Cells) (cluster #1 Of 3), Other Other 14 0.38 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 40 0.36 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 31 0.36 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 220 0.32 Functional ≤ 10μM
Z80096-1-O CHO-TAX 5-6 (cluster #1 Of 2), Other Other 140 0.33 Functional ≤ 10μM
Z80097-1-O CHO-VV 3-2 (cluster #1 Of 2), Other Other 620 0.30 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 190 0.32 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 10 0.39 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 53 0.35 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 1 0.43 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 22 0.37 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 7 0.39 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7 0.39 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 6 0.40 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1900 0.28 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.39 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 15 0.38 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 800 0.29 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 10 0.39 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 33 0.36 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 14 0.38 Functional ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 20 0.37 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 50 0.35 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 5 0.40 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 71 0.35 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 30 0.36 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 5 0.40 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 390 0.31 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 6 0.40 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 45 0.35 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 1113 0.29 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 9 0.39 Functional ≤ 10μM
Z80720-1-O Burkitts Lymphoma Cells (cluster #1 Of 1), Other Other 50 0.35 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 52 0.35 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 3 0.41 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 8 0.39 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 40 0.36 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 50 0.35 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 70 0.35 Functional ≤ 10μM
Z81054-2-O SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other Other 50 0.35 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 17 0.38 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 6 0.40 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 20 0.37 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 93 0.34 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 7 0.39 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 39 0.36 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.35 Functional ≤ 10μM
Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 13 0.38 Functional ≤ 10μM
Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 14 0.38 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 14 0.38 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 140 0.33 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 530 0.30 ADME/T ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 522 0.30 ADME/T ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 10 0.39 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 3 0.41 ADME/T ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 3), Other Other 210 0.32 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2 0.42 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 800 0.29 Binding ≤ 1μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 800 0.29 Binding ≤ 1μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 780 0.29 Binding ≤ 1μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 800 0.29 Binding ≤ 1μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 500 0.30 Binding ≤ 1μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 500 0.30 Binding ≤ 1μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 500 0.30 Binding ≤ 1μM
TBB5_HUMAN P07437 Tubulin Beta-5 Chain, Human 500 0.30 Binding ≤ 1μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 500 0.30 Binding ≤ 1μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1900 0.28 Binding ≤ 10μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 10000 0.24 Binding ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 800 0.29 Binding ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1900 0.28 Binding ≤ 10μM
TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 2700 0.27 Binding ≤ 10μM
TBA1A_HUMAN Q71U36 Tubulin Alpha-3 Chain, Human 5750 0.25 Binding ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1250 0.28 Binding ≤ 10μM
TBB_PIG P02554 Tubulin Beta Chain, Pig 10000 0.24 Binding ≤ 10μM
TBB2B_RAT Q3KRE8 Tubulin Beta Chain, Rat 5750 0.25 Binding ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1400 0.28 Binding ≤ 10μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1400 0.28 Binding ≤ 10μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1400 0.28 Binding ≤ 10μM
TBB3_RAT Q4QRB4 Tubulin Beta-3 Chain, Rat 5750 0.25 Binding ≤ 10μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1400 0.28 Binding ≤ 10μM
TBB5_HUMAN P07437 Tubulin Beta-5 Chain, Human 500 0.30 Binding ≤ 10μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1400 0.28 Binding ≤ 10μM
TBG1_RAT P83888 Tubulin Gamma-1 Chain, Rat 5750 0.25 Binding ≤ 10μM
Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 11.9 0.38 Functional ≤ 10μM
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 14 0.38 Functional ≤ 10μM
Z103203 Z103203 A375 20 0.37 Functional ≤ 10μM
Z103205 Z103205 A431 53.2 0.35 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1000 0.29 Functional ≤ 10μM
Z80024 Z80024 A9 (Fibroblast Cells) 13.8 0.38 Functional ≤ 10μM
Z80025 Z80025 ACHN (Renal Adenocarcinoma Cells) 39.8 0.36 Functional ≤ 10μM
Z80035 Z80035 B16 (Melanoma Cells) 31 0.36 Functional ≤ 10μM
Z101682 Z101682 BK Polyomavirus 22 0.37 Functional ≤ 10μM
Z80720 Z80720 Burkitts Lymphoma Cells 50 0.35 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 17.2 0.37 Functional ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 220 0.32 Functional ≤ 10μM
Z80096 Z80096 CHO-TAX 5-6 140 0.33 Functional ≤ 10μM
Z80097 Z80097 CHO-VV 3-2 620 0.30 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 190 0.32 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 10 0.39 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 15 0.38 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 100 0.34 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1000 0.29 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1900 0.28 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 53 0.35 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 1.1 0.43 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 10 0.39 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 18 0.37 Functional ≤ 10μM
Z81244 Z81244 J774 (Macrophage Cells) 93.1 0.34 Functional ≤ 10μM
Z80819 Z80819 J774.2 228.3 0.32 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 17 0.38 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 14.1 0.38 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 10 0.39 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 14.7 0.38 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 16 0.38 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 101 0.34 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 12 0.38 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1.8 0.42 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 2000 0.28 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 6.9 0.39 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 15 0.38 Functional ≤ 10μM
Z81281 Z81281 NCI-H23 (Non-small Cell Lung Carcinoma Cells) 13 0.38 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 10 0.39 Functional ≤ 10μM
Z81283 Z81283 NCI-H522 (Non-small Cell Lung Carcinoma Cells) 14 0.38 Functional ≤ 10μM
Z80711 Z80711 NCI/ADR-RES (Breast Carcinoma Cells) 1113 0.29 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 800 0.29 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 0.62 0.44 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 10 0.39 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.24 Functional ≤ 10μM
Z80414 Z80414 Raji (B-lymphoblastic Cells) 14 0.38 Functional ≤ 10μM
Z80427 Z80427 RKO (Colon Carcinoma) 10 0.39 Functional ≤ 10μM
Z81054 Z81054 SF-268 (Glioblastoma Cells) 25 0.37 Functional ≤ 10μM
Z80466 Z80466 SF268 10 0.39 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 5 0.40 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 10 0.39 Functional ≤ 10μM
Z50590 Z50590 Sus Scrofa 1400 0.28 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 14 0.38 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 30 0.36 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 14 0.38 Functional ≤ 10μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 1500 0.28 Functional ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1700 0.28 Functional ≤ 10μM
TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 1700 0.28 Functional ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1700 0.28 Functional ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 1400 0.28 Functional ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1700 0.28 Functional ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1400 0.28 Functional ≤ 10μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1500 0.28 Functional ≤ 10μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1500 0.28 Functional ≤ 10μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1500 0.28 Functional ≤ 10μM
TBB5_HUMAN P07437 Tubulin Beta-5 Chain, Human 3200 0.27 Functional ≤ 10μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1500 0.28 Functional ≤ 10μM
Z80566 Z80566 U-937 (Histiocytic Lymphoma Cells) 5.2 0.40 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 270 0.32 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 6 0.40 Functional ≤ 10μM
Z80897 Z80897 H9 (T-lymphoid Cells) 10 0.39 ADME/T ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 2.75 0.41 ADME/T ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1.84 0.42 ADME/T ≤ 10μM
Z81244 Z81244 J774 (Macrophage Cells) 210 0.32 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 530 0.30 ADME/T ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 522 0.30 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) 1.10 7.99 -20.74 1 7 0 83 399.443 5 ↓

Analogs

22056030
22056030

Draw Identity 99% 90% 80% 70%

Popular Name: Selegiline hydrochloride Selegiline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 3800 0.54 Binding ≤ 10μM
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 970 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 67.25 0.72 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 13 0.79 Binding ≤ 1μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 13 0.79 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 1000 0.60 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 0.1 1.00 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 3800 0.54 Binding ≤ 10μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 1200 0.59 Binding ≤ 10μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 1200 0.59 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 1000 0.60 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 0.1 1.00 Binding ≤ 10μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 13 0.79 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) 2.64 6.48 -3.01 0 1 0 3 187.286 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SEMUSTINE SEMUSTINE

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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) 2.74 4.71 -3.89 1 5 0 62 247.726 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

3630765
3630765
5761672
5761672

Draw Identity 99% 90% 80% 70%

Popular Name: Propofol Propofol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-3-E GABA Receptor Alpha-1 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 4100 0.58 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4100 0.58 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4100 0.58 Binding ≤ 10μM
GBRA1-4-E GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 8000 0.55 Functional ≤ 10μM
GBRB1-2-E GABA Receptor Beta-1 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.55 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.55 Functional ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 8300 0.55 Binding ≤ 10μM
Z50573-1-O Xenopus Laevis (cluster #1 Of 2), Other Other 2800 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 4100 0.58 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 4100 0.58 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 4100 0.58 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 3950 0.58 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 8000 0.55 Functional ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 8000 0.55 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 8000 0.55 Functional ≤ 10μM
Z50573 Z50573 Xenopus Laevis 1100 0.64 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) 3.70 5.68 -3.07 1 1 0 20 178.275 2 ↓

Analogs

34604201
34604201

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Aminobenzamide 3-Aminobenzamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 9005 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 3100 0.77 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) -0.19 -0.85 -9.27 4 3 0 69 136.154 1 ↓

Analogs

17027441
17027441

Draw Identity 99% 90% 80% 70%

Popular Name: PICROTOXININ PICROTOXININ

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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) -1.21 -1.22 -15.29 1 6 0 85 292.287 1 ↓

Analogs

7996793
7996793

Draw Identity 99% 90% 80% 70%

Popular Name: Bay 11-7085 Bay 11-7085

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 6220 0.43 Functional ≤ 10μM
Z50425-2-O Plasmodium Falciparum (cluster #2 Of 22), Other Other 6310 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50380 Z50380 Mycobacterium Smegmatis 2580 0.46 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.43 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) 2.48 5.59 -9.72 0 3 0 58 249.335 3 ↓

Analogs

11616249
11616249
1545060
1545060

Draw Identity 99% 90% 80% 70%

Popular Name: Cladribine Cladribine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100515-1-O HPAC (Pancreatic Adenocarcinoma) (cluster #1 Of 2), Other Other 9320 0.37 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 131 0.51 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1 0.66 Functional ≤ 10μM
Z80132-1-O EL4 (Thymoma Cells) (cluster #1 Of 2), Other Other 848 0.45 Functional ≤ 10μM
Z80166-12-O HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other Other 9440 0.37 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 7690 0.38 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 393 0.47 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2350 0.41 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 8280 0.37 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 9 0.59 Functional ≤ 10μM
Z80742-1-O C6 (Glioma Cells) (cluster #1 Of 3), Other Other 9070 0.37 Functional ≤ 10μM
Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other Other 9430 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80742 Z80742 C6 (Glioma Cells) 9070 0.37 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 0.5 0.69 Functional ≤ 10μM
Z100733 Z100733 CT26 (Colon Carcinoma Cells) 131 0.51 Functional ≤ 10μM
Z80132 Z80132 EL4 (Thymoma Cells) 848 0.45 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 9430 0.37 Functional ≤ 10μM
Z100515 Z100515 HPAC (Pancreatic Adenocarcinoma) 9320 0.37 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 9440 0.37 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 170 0.50 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 393 0.47 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2350 0.41 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 8280 0.37 Functional ≤ 10μM
Z80414 Z80414 Raji (B-lymphoblastic Cells) 9 0.59 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) 0.10 -2.49 -11.31 4 8 0 119 285.691 2 ↓

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

Draw Identity 99% 90% 80% 70%

Popular Name: Pramoxine hydrochloride Pramoxine hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.64 5.8 -5.3 0 4 0 31 293.407 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Hydrochlorothiazide Hydrochlorothiazide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 328 0.53 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 290 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 328 0.53 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 290 0.54 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 328 0.53 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 290 0.54 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.06 -5.31 -19.65 4 7 0 118 297.745 1 ↓

Analogs

39378571
39378571

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-1H-imidazole 1-benzyl-1H-imidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 709 0.72 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 456 0.74 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 150 0.80 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 135 0.80 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 456 0.74 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 150 0.80 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 135 0.80 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1799 0.67 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 150 0.80 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) 1.59 7.76 -7.27 0 2 0 18 158.204 2 ↓
Mid Mid (pH 6-8) 1.59 8.27 -32.69 1 2 1 19 159.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: METYRAPONE METYRAPONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 15 0.64 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 72 0.59 Binding ≤ 10μM
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7830 0.42 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4932 0.44 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 14.6 0.65 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 72 0.59 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 14.6 0.65 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 72 0.59 Binding ≤ 10μM
C11B1_BOVIN P15150 Cytochrome P450 11B1, Bovin 7830 0.42 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 4931.73804 0.44 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) 1.76 5.36 -9.29 0 3 0 43 226.279 3 ↓
Lo Low (pH 4.5-6) 1.76 5.83 -40.25 1 3 1 44 227.287 3 ↓

Analogs

4216909
4216909

Draw Identity 99% 90% 80% 70%

Popular Name: Ethynodiol diacetate Ethynodiol diacetate

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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) 4.82 13.58 -12.82 0 4 0 53 384.516 4 ↓

Analogs

26516460
26516460
34939306
34939306
34939334
34939334

Draw Identity 99% 90% 80% 70%

Popular Name: Edaravone Edaravone

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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) 1.33 4.95 -14.59 1 3 0 38 174.203 1 ↓
Ref Reference (pH 7) 1.78 5.2 -11.06 0 3 0 33 174.203 1 ↓
Mid Mid (pH 6-8) 1.79 3.03 -7.71 1 3 0 38 174.203 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Primidone Primidone

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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) 0.92 1.9 -12.3 2 4 0 58 218.256 2 ↓

Analogs

3977743
3977743
3977744
3977744
4045293
4045293
1457
1457

Draw Identity 99% 90% 80% 70%

Popular Name: 2'-Deoxy-5-fluorouridine 2'-Deoxy-5-fluorouridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 960 0.50 Functional ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 600 0.51 Functional ≤ 10μM
Z80064-6-O CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other Other 17 0.64 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 9 0.66 Functional ≤ 10μM
Z80156-6-O HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other Other 12 0.65 Functional ≤ 10μM
Z80164-4-O HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other Other 180 0.56 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 5 0.68 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 9 0.66 Functional ≤ 10μM
Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 9740 0.41 Functional ≤ 10μM
Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 8500 0.42 Functional ≤ 10μM
Z81252-9-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other Other 210 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 0.4 0.77 Binding ≤ 1μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 0.4 0.77 Binding ≤ 10μM
Z80005 Z80005 3T3 (Fibroblast Cells) 1000 0.49 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 9740 0.41 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 17 0.64 Functional ≤ 10μM
Z80136 Z80136 FM3A (Breast Carcinoma Cells) 9.4 0.66 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 110 0.57 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 12 0.65 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 180 0.56 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.63 0.76 Functional ≤ 10μM
Z80208 Z80208 L5178Y (Lymphoma Cells) 15 0.64 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 210 0.55 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 1130 0.49 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) -1.72 -4.38 -16.24 3 7 0 105 246.194 2 ↓
Hi High (pH 8-9.5) -1.26 -7.12 -54.96 2 7 -1 108 245.186 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Probucol Probucol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102222-1-O Plasma (cluster #1 Of 1), Other Other 1300 0.24 Functional ≤ 10μM
Z102352-1-O Plasma (cluster #1 Of 3), Other Other 3600 0.22 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5300 0.21 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 500 0.25 Functional ≤ 10μM
Z81011-1-O Human Cell Lines (cluster #1 Of 3), Other Other 2800 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 5300 0.21 Functional ≤ 10μM
Z81011 Z81011 Human Cell Lines 2800 0.22 Functional ≤ 10μM
Z102352 Z102352 Plasma 3600 0.22 Functional ≤ 10μM
Z102222 Z102222 Plasma 1300 0.24 Functional ≤ 10μM
Z50590 Z50590 Sus Scrofa 500 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) 9.46 15.79 -5.38 2 2 0 40 516.857 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenacetin Phenacetin

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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) 1.59 3.6 -9.37 1 3 0 38 179.219 3 ↓

Analogs

3978464
3978464
3978465
3978465
3978466
3978466
3978467
3978467
8660420
8660420

Draw Identity 99% 90% 80% 70%

Popular Name: Rotenone Rotenone

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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) 3.59 8.73 -11.84 0 6 0 63 394.423 3 ↓

Analogs

3947513
3947513
3947514
3947514
3947515
3947515
3947516
3947516
3978464
3978464

Draw Identity 99% 90% 80% 70%

Popular Name: Rotenone Rotenone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUOX2-2-E Thyroid Oxidase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
NDUA4-2-E NADH-ubiquinone Oxidoreductase MLRQ Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUA6-2-E NADH-ubiquinone Oxidoreductase B14 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUA8-2-E NADH-ubiquinone Oxidoreductase 19 KDa Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUAA-2-E NADH-ubiquinone Oxidoreductase 42 KDa Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUAB-2-E NADH-ubiquinone Oxidoreductase Subunit B14.7 (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUB5-2-E NADH-ubiquinone Oxidoreductase SGDH Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUB6-2-E NADH-ubiquinone Oxidoreductase B17 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUB7-2-E NADH-ubiquinone Oxidoreductase B18 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUS2-2-E NADH-ubiquinone Oxidoreductase 49 KDa Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUS8-2-E NADH-ubiquinone Oxidoreductase 23 KDa Subunit, (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NU1M-1-E NADH-ubiquinone Oxidoreductase Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU2M-1-E NADH-ubiquinone Oxidoreductase Chain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU3M-1-E NADH-ubiquinone Oxidoreductase Chain 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU4M-1-E NADH-ubiquinone Oxidoreductase Chain 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.41 Binding ≤ 10μM
NU5M-1-E NADH-ubiquinone Oxidoreductase Chain 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU6M-1-E NADH-ubiquinone Oxidoreductase Chain 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
Z101775-1-O Drosophila (cluster #1 Of 1), Other Other 10000 0.24 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.24 Functional ≤ 10μM
Z50531-3-O Caenorhabditis Elegans (cluster #3 Of 3), Other Other 2000 0.28 Functional ≤ 10μM
Z50531-1-O Caenorhabditis Elegans (cluster #1 Of 1), Other Other 2000 0.28 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NDUA8_HUMAN P51970 NADH-ubiquinone Oxidoreductase 19 KDa Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUS8_HUMAN O00217 NADH-ubiquinone Oxidoreductase 23 KDa Subunit,, Human 28.8 0.36 Binding ≤ 1μM
NDUAA_HUMAN O95299 NADH-ubiquinone Oxidoreductase 42 KDa Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUS2_HUMAN O75306 NADH-ubiquinone Oxidoreductase 49 KDa Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUA6_HUMAN P56556 NADH-ubiquinone Oxidoreductase B14 Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUB6_HUMAN O95139 NADH-ubiquinone Oxidoreductase B17 Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUB7_HUMAN P17568 NADH-ubiquinone Oxidoreductase B18 Subunit, Human 28.8 0.36 Binding ≤ 1μM
NU1M_HUMAN P03886 NADH-ubiquinone Oxidoreductase Chain 1, Human 1.99526231 0.42 Binding ≤ 1μM
NU2M_HUMAN P03891 NADH-ubiquinone Oxidoreductase Chain 2, Human 1.99526231 0.42 Binding ≤ 1μM
NU3M_HUMAN P03897 NADH-ubiquinone Oxidoreductase Chain 3, Human 1.99526231 0.42 Binding ≤ 1μM
NU4M_HUMAN P03905 NADH-ubiquinone Oxidoreductase Chain 4, Human 1.99526231 0.42 Binding ≤ 1μM
NU5M_HUMAN P03915 NADH-ubiquinone Oxidoreductase Chain 5, Human 1.99526231 0.42 Binding ≤ 1μM
NU6M_HUMAN P03923 NADH-ubiquinone Oxidoreductase Chain 6, Human 1.99526231 0.42 Binding ≤ 1μM
NDUA4_HUMAN O00483 NADH-ubiquinone Oxidoreductase MLRQ Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUB5_HUMAN O43674 NADH-ubiquinone Oxidoreductase SGDH Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUAB_HUMAN Q86Y39 NADH-ubiquinone Oxidoreductase Subunit B14.7, Human 28.8 0.36 Binding ≤ 1μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 5.1 0.40 Binding ≤ 1μM
NDUA8_HUMAN P51970 NADH-ubiquinone Oxidoreductase 19 KDa Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUS8_HUMAN O00217 NADH-ubiquinone Oxidoreductase 23 KDa Subunit,, Human 28.8 0.36 Binding ≤ 10μM
NDUAA_HUMAN O95299 NADH-ubiquinone Oxidoreductase 42 KDa Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUS2_HUMAN O75306 NADH-ubiquinone Oxidoreductase 49 KDa Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUA6_HUMAN P56556 NADH-ubiquinone Oxidoreductase B14 Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUB6_HUMAN O95139 NADH-ubiquinone Oxidoreductase B17 Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUB7_HUMAN P17568 NADH-ubiquinone Oxidoreductase B18 Subunit, Human 28.8 0.36 Binding ≤ 10μM
NU1M_HUMAN P03886 NADH-ubiquinone Oxidoreductase Chain 1, Human 1.99526231 0.42 Binding ≤ 10μM
NU2M_HUMAN P03891 NADH-ubiquinone Oxidoreductase Chain 2, Human 1.99526231 0.42 Binding ≤ 10μM
NU3M_HUMAN P03897 NADH-ubiquinone Oxidoreductase Chain 3, Human 1.99526231 0.42 Binding ≤ 10μM
NU4M_HUMAN P03905 NADH-ubiquinone Oxidoreductase Chain 4, Human 1.99526231 0.42 Binding ≤ 10μM
NU5M_HUMAN P03915 NADH-ubiquinone Oxidoreductase Chain 5, Human 1.99526231 0.42 Binding ≤ 10μM
NU6M_HUMAN P03923 NADH-ubiquinone Oxidoreductase Chain 6, Human 1.99526231 0.42 Binding ≤ 10μM
NDUA4_HUMAN O00483 NADH-ubiquinone Oxidoreductase MLRQ Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUB5_HUMAN O43674 NADH-ubiquinone Oxidoreductase SGDH Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUAB_HUMAN Q86Y39 NADH-ubiquinone Oxidoreductase Subunit B14.7, Human 28.8 0.36 Binding ≤ 10μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 5.1 0.40 Binding ≤ 10μM
Z50531 Z50531 Caenorhabditis Elegans 2000 0.28 Functional ≤ 10μM
Z101775 Z101775 Drosophila 10000 0.24 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.24 Functional ≤ 10μM
Z50531 Z50531 Caenorhabditis Elegans 2000 0.28 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) 3.59 8.74 -11.43 0 6 0 63 394.423 3 ↓

Analogs

3947513
3947513
3947514
3947514
3947515
3947515
3947516
3947516
3978464
3978464

Draw Identity 99% 90% 80% 70%

Popular Name: Rotenone Rotenone

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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) 3.59 7.98 -9.58 0 6 0 63 394.423 3 ↓

Analogs

8660420
8660420
1705443
1705443

Draw Identity 99% 90% 80% 70%

Popular Name: Rotenone Rotenone

Find On: PubMed — Wikipedia — Google

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) 3.59 7.97 -9.53 0 6 0 63 394.423 3 ↓

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

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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 'smdciconix' 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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