UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5932901
5932901

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Popular Name: SB-223412 SB-223412

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.26 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1860 0.28 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.40 Functional ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.26 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.28 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 9000 0.24 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4000 0.26 ADME/T ≤ 10μM
Z50593-1-O Gerbillinae (cluster #1 Of 1), Other Other 20 0.37 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) 4.53 -2.05 -11.14 2 4 0 62 382.463 5 ↓

Analogs

120294
120294
2046798
2046798

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Popular Name: Progesterone Progesterone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 37 0.45 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
FABPL-1-E Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic Eukaryotes 27 0.46 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 31 0.46 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.48 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
SGMR1-2-E Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 260 0.40 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 37 0.45 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.30 Functional ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2770 0.34 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.46 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.52 Functional ≤ 10μM
CP2C9-2-E Cytochrome P450 2C9 (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 0.32 ADME/T ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 4430 0.33 Binding ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 1 0.55 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) 3.81 10.64 -9.9 0 2 0 34 314.469 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NITD-246 NITD-246

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 7350 0.28 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 0 0.00 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) 3.01 5.77 -9.23 3 4 0 57 373.79 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NITD-261 NITD-261

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1510 0.34 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9 0.47 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 27 0.44 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 9 0.47 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 21 0.45 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) 3.75 5.64 -9.04 3 4 0 57 337.81 0 ↓

Analogs

8300178
8300178
8300181
8300181
8928
8928

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Popular Name: Cc1c(n(c2c1cnnc2OCc3ccc(cc3)F)C[C@H]4C[C@@H]4C)C Cc1c(n(c2c1cnnc2OCc3ccc(cc3)F)C[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.33 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.34 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 5100 0.30 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4400 0.30 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 6000 0.29 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) 4.42 1.79 -9.04 0 4 0 39 339.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sulfaphenazole Sulfaphenazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 600 0.40 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) 1.63 4.47 -50.87 2 6 -1 92 313.362 4 ↓
Mid Mid (pH 6-8) 1.63 4.24 -12.71 3 6 0 90 314.37 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Rimonabant Rimonabant

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 514 0.29 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4800 0.25 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8990 0.24 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.39 ADME/T ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2 0.41 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1 0.42 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.22 12.29 -7.95 1 5 0 50 463.796 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Alosetron Alosetron

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3162 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5490 0.33 Binding ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 600 0.40 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) 1.25 8.94 -44.5 2 5 1 55 295.366 2 ↓
Ref Reference (pH 7) 1.25 8.94 -43.84 2 5 1 55 295.366 2 ↓
Mid Mid (pH 6-8) 1.25 8.47 -18.57 1 5 0 54 294.358 2 ↓

Analogs

33799539
33799539
44608728
44608728

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Popular Name: Curcumin Curcumin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTSI-1-B CpG DNA Methylase (cluster #1 Of 2), Bacterial Bacteria 30 0.39 Binding ≤ 10μM
A4-1-E Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic Eukaryotes 800 0.32 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 2410 0.29 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 3480 0.28 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 6850 0.27 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 5090 0.27 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 380 0.33 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4970 0.28 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9460 0.26 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 9940 0.26 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 9300 0.26 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 4050 0.28 Binding ≤ 10μM
DHB3-1-E Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
KPCE-5-E Protein Kinase C Epsilon (cluster #5 Of 5), Eukaryotic Eukaryotes 8810 0.26 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 8000 0.26 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8500 0.26 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 6000 0.27 Binding ≤ 10μM
PGH1-6-E Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic Eukaryotes 8800 0.26 Binding ≤ 10μM
Q8HY88-1-E Potassium Channel Subfamily K Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.31 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4300 0.28 ADME/T ≤ 10μM
Z103192-1-O Trypanosoma Evansi (cluster #1 Of 2), Other Other 2000 0.30 Functional ≤ 10μM
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 4800 0.28 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 4210 0.28 Functional ≤ 10μM
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 10 0.41 Functional ≤ 10μM
Z50518-1-O Human Herpesvirus 4 (cluster #1 Of 5), Other Other 10 0.41 Functional ≤ 10μM
Z50600-2-O Vaccinia Virus (cluster #2 Of 2), Other Other 10 0.41 Functional ≤ 10μM
Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 5), Other Other 10 0.41 Functional ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 37 0.39 Functional ≤ 10μM
Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 10 0.41 Functional ≤ 10μM
Z50658-4-O Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other Other 37 0.39 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 6810 0.27 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5580 0.27 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 9700 0.26 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7700 0.27 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 8300 0.26 Functional ≤ 10μM
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 1210 0.31 Functional ≤ 10μM
Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 5000 0.27 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 8500 0.26 Functional ≤ 10μM
Z81186-1-O LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other Other 6500 0.27 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 7600 0.27 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 4), Other Other 9000 0.26 ADME/T ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 8700 0.26 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) 2.30 7.14 -22.28 2 6 0 93 368.385 8 ↓
Hi High (pH 8-9.5) 3.05 5.47 -58.07 2 6 -1 99 367.377 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chrysin Chrysin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.41 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 7790 0.38 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1600 0.43 Binding ≤ 10μM
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 1600 0.43 Binding ≤ 10μM
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 670 0.45 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.38 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.41 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.56 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 7200 0.38 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 7200 0.38 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 840 0.45 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 42 0.54 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 84 0.52 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.57 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5225 0.39 ADME/T ≤ 10μM
Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 3100 0.41 Binding ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 920 0.44 Binding ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 5000 0.39 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3100 0.41 Functional ≤ 10μM
Z80470-1-O SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other Other 5800 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) 2.94 3.96 -11.62 2 4 0 71 254.241 1 ↓
Hi High (pH 8-9.5) 2.94 4.94 -56.85 1 4 -1 73 253.233 1 ↓
Mid Mid (pH 6-8) 3.20 4.26 -45.71 1 4 -1 73 253.233 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2',4'-Bis(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-5-methyl-1H-pyrazole-3-carboxamide 1-(2',4'-Bis(trifluoromethyl)-[1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 426 0.31 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 9000 0.24 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) 4.64 8.16 -11.02 2 4 0 61 413.321 5 ↓

Analogs

34606256
34606256

Draw Identity 99% 90% 80% 70%

Popular Name: Bis-1,5-(4-Hydroxyphenyl)-1,4-Pentadien-3-one Bis-1,5-(4-Hydroxyphenyl)-1,4-Pe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.40 ADME/T ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.40 ADME/T ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 6900 0.36 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 9500 0.35 Functional ≤ 10μM
Z81170-5-O LNCaP (Prostate Carcinoma) (cluster #5 Of 5), Other Other 5800 0.37 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 3900 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) 3.23 4.99 -10.19 2 3 0 58 266.296 4 ↓

Analogs

19796087
19796087

Draw Identity 99% 90% 80% 70%

Popular Name: Nicardipine hydrochloride Nicardipine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3250 0.22 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CTRA-1-E Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 49 0.29 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5360 0.21 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.24 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.22 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 500 0.25 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 280 0.26 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 420 0.26 ADME/T ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 3600 0.22 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 0 0.00 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.23 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1400 0.23 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 14.38 -38.25 1 9 0 121 479.533 10 ↓
Hi High (pH 8-9.5) 5.00 13.02 -15.82 1 9 0 114 479.533 11 ↓
Mid Mid (pH 6-8) 4.25 11.97 -39.15 0 9 -1 120 478.525 10 ↓

Analogs

601265
601265

Draw Identity 99% 90% 80% 70%

Popular Name: Nicardipine hydrochloride Nicardipine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3250 0.22 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CTRA-1-E Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 49 0.29 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5360 0.21 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.24 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.22 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 500 0.25 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 280 0.26 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 420 0.26 ADME/T ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 3600 0.22 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 0 0.00 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.23 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1400 0.23 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) 5.00 15.39 -55.91 2 9 1 115 480.541 11 ↓
Hi High (pH 8-9.5) 5.00 13.13 -16.47 1 9 0 114 479.533 11 ↓
Mid Mid (pH 6-8) 4.25 11.42 -38.29 0 9 -1 120 478.525 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Propyn-1-amine, N-methyl-3-(3-pyridinyl)- (9CI) 2-Propyn-1-amine, N-methyl-3-(3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 890 0.77 ADME/T ≤ 10μM
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 6300 0.66 ADME/T ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 2285 0.72 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) 0.69 4.13 -43.52 2 2 1 29 147.201 1 ↓
Lo Low (pH 4.5-6) 0.69 4.41 -86.78 3 2 2 31 148.209 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Kaempferol Kaempferol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 8000 0.34 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
AHR-1-E Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.50 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 1330 0.39 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 47 0.49 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1050 0.40 Binding ≤ 10μM
DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.43 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.36 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 3500 0.36 Binding ≤ 10μM
LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 2200 0.38 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 2700 0.37 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.34 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.37 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.39 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.36 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1060 0.40 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9700 0.33 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 750 0.41 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 716 0.41 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 43 0.49 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.35 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 -0.82 -11.52 4 6 0 111 286.239 1 ↓
Mid Mid (pH 6-8) 2.43 -0.55 -41.88 3 6 -1 114 285.231 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenytoin Phenytoin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.38 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) 2.18 4.66 -7.46 2 4 0 58 252.273 2 ↓
Mid Mid (pH 6-8) 2.36 2.13 -45.39 1 4 -1 65 251.265 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DDP-733 DDP-733

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.54 Functional ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 9300 0.34 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 -2.03 -62.97 3 5 1 66 304.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK-591 MK-591

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AL5AP-1-E 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.30 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 5000 0.18 Binding ≤ 10μM
AL5AP-1-E 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.17 Functional ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 8 0.28 Functional ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 8000 0.17 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.22 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.27 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5200 0.18 ADME/T ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 510 0.21 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 500 0.22 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 510 0.21 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2 0.30 Functional ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 6 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.57 1.77 -52.69 0 5 -1 67 586.177 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenprocoumon Phenprocoumon

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.42 ADME/T ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 800 0.41 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 9.85 -43.2 0 3 -1 53 279.315 3 ↓
Ref Reference (pH 7) 4.09 9.71 -44.08 0 3 -1 53 279.315 3 ↓
Mid Mid (pH 6-8) 4.09 9.25 -15.87 1 3 0 50 280.323 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenprocoumon Phenprocoumon

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.42 ADME/T ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 800 0.41 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 9.84 -41.39 0 3 -1 53 279.315 3 ↓
Ref Reference (pH 7) 4.09 9.65 -42.02 0 3 -1 53 279.315 3 ↓
Mid Mid (pH 6-8) 4.09 9.24 -16.11 1 3 0 50 280.323 3 ↓

Analogs

8582318
8582318
8582319
8582319
1530639
1530639

Draw Identity 99% 90% 80% 70%

Popular Name: USAN USAN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.26 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) 4.14 -1.11 -53.73 2 5 -1 85 410.465 8 ↓

Analogs

8582318
8582318
8582319
8582319
1530639
1530639

Draw Identity 99% 90% 80% 70%

Popular Name: USAN USAN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 2200 0.26 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) 4.14 9.17 -54.02 2 5 -1 86 410.465 8 ↓

Analogs

643055
643055
896740
896740
3872945
3872945
3944782
3944782
596881
596881

Draw Identity 99% 90% 80% 70%

Popular Name: Miconazole nitrate Miconazole nitrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 5 0.46 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 243 0.37 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
GRM6-2-E Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic Eukaryotes 6500 0.29 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.31 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.29 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 851 0.34 ADME/T ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 400 0.36 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 2 0.49 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 790 0.34 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 1400 0.33 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 30 0.42 Functional ≤ 10μM
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 1900 0.32 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 300 0.37 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 120 0.39 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 330 0.36 Functional ≤ 10μM
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 6000 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) 5.72 14.15 -35.65 1 3 1 28 417.143 6 ↓
Mid Mid (pH 6-8) 5.72 13.63 -6.4 0 3 0 27 416.135 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-chlorophenyl)-2-methyl-pyrazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone [5-(4-chlorophenyl)-2-methyl-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.27 Binding ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.24 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.30 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.33 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.27 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.25 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) 4.01 10.12 -9.25 0 6 0 51 410.905 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-chlorophenyl)-2H-pyrazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone [5-(4-chlorophenyl)-2H-pyrazol-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.29 Binding ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.25 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.33 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.34 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.28 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.28 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 8000 0.25 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) 3.94 9.22 -9.92 1 6 0 61 396.878 4 ↓
Ref Reference (pH 7) 3.94 9.38 -10.69 1 6 0 61 396.878 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
GP119-1-E Glucose-dependent Insulinotropic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.32 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 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) 0.99 7.48 -21.41 0 10 0 117 477.518 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE (5-(PYRIDIN-3-YL)FURAN-2-YL)METH…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-4-E Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic Eukaryotes 40 0.80 ADME/T ≤ 10μM
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 5900 0.56 ADME/T ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 5700 0.56 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) 1.23 2.65 -48.73 3 3 1 54 175.211 2 ↓
Lo Low (pH 4.5-6) 1.23 2.93 -89.93 4 3 2 55 176.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK-2461 MK-2461

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 7800 0.20 Binding ≤ 10μM
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 290 0.26 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.29 Binding ≤ 10μM
FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.30 Binding ≤ 10μM
FGFR3-1-E Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.29 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.31 Binding ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.27 Binding ≤ 10μM
MERTK-1-E Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.30 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.29 Binding ≤ 10μM
NTRK2-1-E Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 61 0.29 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.28 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.25 Binding ≤ 10μM
RON-1-E Macrophage-stimulating Protein Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.32 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.29 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 78 0.28 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.24 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 7100 0.21 ADME/T ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 1000 0.24 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 5.04 -16.82 1 10 0 116 495.561 6 ↓
Mid Mid (pH 6-8) 1.72 5.56 -53.48 0 10 -1 118 494.553 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Amino-5-(4-fluorophenyl)thiophene-2-carboxamide 3-Amino-5-(4-fluorophenyl)thioph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.46 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 7000 0.45 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.47 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2000 0.50 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) 2.15 -3.32 -7.82 4 3 0 69 236.271 2 ↓

Analogs

34975325
34975325
34975333
34975333
36984526
36984526

Draw Identity 99% 90% 80% 70%

Popular Name: (5-phenylfuran-2-yl)methanamine (5-phenylfuran-2-yl)methanamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 600 0.67 ADME/T ≤ 10μM
CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 3800 0.58 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.65 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 800 0.66 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) 2.30 4.42 -45.89 3 2 1 41 174.223 2 ↓

Analogs

34652358
34652358
34670536
34670536
34670618
34670618
34670662
34670662
34670688
34670688

Draw Identity 99% 90% 80% 70%

Popular Name: (5-phenylthiophen-2-yl)methanamine (5-phenylthiophen-2-yl)methanamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-4-E Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic Eukaryotes 600 0.67 ADME/T ≤ 10μM
CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.67 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.68 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.65 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 40 0.80 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) 2.94 5.4 -45.87 3 1 1 28 190.291 2 ↓

Analogs

34326985
34326985
34326988
34326988
34326990
34326990

Draw Identity 99% 90% 80% 70%

Popular Name: MK 0364 MK 0364

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 290 0.25 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.34 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.35 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.35 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.52 14.96 -18.07 1 5 0 75 515.963 9 ↓

Analogs

3995475
3995475

Draw Identity 99% 90% 80% 70%

Popular Name: Skf 96365 hydrochloride Skf 96365 hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 220 0.35 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 45 0.38 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.30 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.00 12.14 -43.58 1 5 1 47 367.469 10 ↓
Mid Mid (pH 6-8) 4.00 11.63 -10.16 0 5 0 46 366.461 10 ↓

Analogs

2560257
2560257

Draw Identity 99% 90% 80% 70%

Popular Name: Skf 96365 hydrochloride Skf 96365 hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 220 0.35 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 45 0.38 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.30 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.00 11.63 -42.4 1 5 1 47 367.469 10 ↓
Mid Mid (pH 6-8) 4.00 11.12 -9.76 0 5 0 46 366.461 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Piperidinamine, 4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)- 4-Piperidinamine, 4-[(4-chloroph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 660 0.36 Binding ≤ 10μM
KS6B1-1-E Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.40 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.29 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 660 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) 3.13 7.97 -51.16 4 5 1 72 342.854 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tienilic acid Tienilic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4300 0.38 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) 3.81 8.51 -46.08 0 4 -1 66 330.168 5 ↓

Analogs

1550212
1550212

Draw Identity 99% 90% 80% 70%

Popular Name: Het-0016 Het-0016

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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 272 0.61 Binding ≤ 10μM
CP4AA-1-E Cytochrome P450 4A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.70 Binding ≤ 10μM
CP4AB-1-E Cytochrome P450 4A11 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.75 Binding ≤ 10μM
CP4AE-1-E Cytochrome P450 4A3 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.70 Binding ≤ 10μM
CP4F2-1-E Cytochrome P450 4F2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.75 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2300 0.53 Binding ≤ 10μM
CP1A2-3-E Cytochrome P450 1A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 461 0.59 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4170 0.50 ADME/T ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 9 0.75 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) 3.57 6.95 -6.04 2 3 0 45 206.289 5 ↓

Analogs

59594697
59594697
4547063
4547063
1024616
1024616

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone 2,5-bis(4-hydroxy-3-methoxybenzy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-2-E Cytochrome P450 2C9 (cluster #2 Of 3), Eukaryotic Eukaryotes 2800 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) 3.14 5.56 -15.55 2 5 0 76 352.386 4 ↓

Analogs

3872654
3872654
3872655
3872655
3872656
3872656

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Popular Name: 116255-48-2; Bromuconazole; C18704 116255-48-2; Bromuconazole; C18704

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8100 0.36 ADME/T ≤ 10μM
CP3A4-4-E Cytochrome P450 3A4 (cluster #4 Of 4), Eukaryotic Eukaryotes 130 0.48 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) 3.24 9.98 -6.98 0 4 0 40 377.069 3 ↓

Analogs

2383073
2383073

Draw Identity 99% 90% 80% 70%

Popular Name: 116255-48-2; Bromuconazole; C18704 116255-48-2; Bromuconazole; C18704

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8100 0.36 ADME/T ≤ 10μM
CP3A4-4-E Cytochrome P450 3A4 (cluster #4 Of 4), Eukaryotic Eukaryotes 130 0.48 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) 3.24 10.03 -7.95 0 4 0 40 377.069 3 ↓

Analogs

2383073
2383073

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Popular Name: 116255-48-2; Bromuconazole; C18704 116255-48-2; Bromuconazole; C18704

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8100 0.36 ADME/T ≤ 10μM
CP3A4-4-E Cytochrome P450 3A4 (cluster #4 Of 4), Eukaryotic Eukaryotes 130 0.48 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) 3.24 10.16 -6.26 0 4 0 40 377.069 3 ↓

Analogs

2383073
2383073

Draw Identity 99% 90% 80% 70%

Popular Name: 116255-48-2; Bromuconazole; C18704 116255-48-2; Bromuconazole; C18704

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8100 0.36 ADME/T ≤ 10μM
CP3A4-4-E Cytochrome P450 3A4 (cluster #4 Of 4), Eukaryotic Eukaryotes 130 0.48 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) 3.24 10.16 -8.34 0 4 0 40 377.069 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: INN INN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-2-E ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 940 0.18 Binding ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 68 0.21 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 7100 0.15 ADME/T ≤ 10μM
Z80133-1-O EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other Other 38 0.22 Functional ≤ 10μM
Z81255-1-O MDR (Multi-drug Resistant Cells) (cluster #1 Of 1), Other Other 16 0.23 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) 4.50 0.51 -59.9 3 10 1 112 647.752 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-pyrid-3-ylthien-2-yl)methylamine (5-pyrid-3-ylthien-2-yl)methylamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-4-E Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic Eukaryotes 80 0.76 ADME/T ≤ 10μM
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 8900 0.54 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.61 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) 1.87 3.65 -48.44 3 2 1 41 191.279 2 ↓
Lo Low (pH 4.5-6) 1.87 3.92 -87.82 4 2 2 42 192.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(pyridin-3-yl)prop-2-yn-1-amine 3-(pyridin-3-yl)prop-2-yn-1-amine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 90 0.99 ADME/T ≤ 10μM
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.83 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) -0.29 2.25 -48.3 3 2 1 41 133.174 0 ↓
Lo Low (pH 4.5-6) -0.29 2.53 -92.62 4 2 2 42 134.182 0 ↓

Analogs

3944782
3944782
596881
596881

Draw Identity 99% 90% 80% 70%

Popular Name: Miconazole nitrate Miconazole nitrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 5 0.46 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 243 0.37 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
GRM6-2-E Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic Eukaryotes 6500 0.29 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.31 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.29 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 851 0.34 ADME/T ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 400 0.36 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 2 0.49 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 790 0.34 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 1400 0.33 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 30 0.42 Functional ≤ 10μM
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 1900 0.32 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 300 0.37 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 120 0.39 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 330 0.36 Functional ≤ 10μM
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 6000 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) 5.72 13.6 -35.01 1 3 1 28 417.143 6 ↓
Mid Mid (pH 6-8) 5.72 13.09 -6.46 0 3 0 27 416.135 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chloroanilino)-N-(4-pyridylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide 2-(3-chloroanilino)-N-(4-pyridyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.36 Functional ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.32 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.30 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 1900 0.29 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.35 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 100 0.35 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 8.83 -13.65 2 6 0 80 407.783 6 ↓
Lo Low (pH 4.5-6) 3.40 9.27 -51.17 3 6 1 81 408.791 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Alogliptin Alogliptin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 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) 0.25 6.96 -72.97 3 7 1 99 340.407 3 ↓
Hi High (pH 8-9.5) 8.62 18.14 -52.22 0 0 -1 0 421.61 5 ↓

Parameters Provided:

annotation.name = CP2C9_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

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 INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CP2C9\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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