UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

11616769
11616769
11616770
11616770
38433056
38433056
38433057
38433057

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Popular Name: MK-571 MK-571

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.26 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7570 0.21 Binding ≤ 10μM
MRP2-1-E Canalicular Multispecific Organic Anion Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.71 16.32 -61.07 0 5 -1 73 514.092 11 ↓

Analogs

11616769
11616769
11616770
11616770
38433056
38433056
38433057
38433057

Draw Identity 99% 90% 80% 70%

Popular Name: MK-571 MK-571

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.33 Binding ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.26 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7570 0.21 Binding ≤ 10μM
MRP2-1-E Canalicular Multispecific Organic Anion Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.71 16.32 -57.32 0 5 -1 73 514.092 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Myricetin Myricetin

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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 10000 0.30 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
KD4DL-1-E Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.34 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 560 0.38 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 2380 0.34 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 370 0.39 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.46 ADME/T ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
FPS-1-V Tyrosine-protein Kinase Transforming Protein FPS (cluster #1 Of 1), Viral Viruses 1800 0.35 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 7600 0.31 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 -5.05 -14 6 8 0 152 318.237 1 ↓
Mid Mid (pH 6-8) 1.65 -4.78 -43.31 5 8 -1 154 317.229 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 3,7-Dihydroxy-2-(3,4,5-trihydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.34 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 4300 0.34 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 5900 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 -3.28 -13.93 5 7 0 131 302.238 1 ↓
Hi High (pH 8-9.5) 1.68 -2.47 -53.17 4 7 -1 134 301.23 1 ↓

Analogs

22056448
22056448
22056453
22056453
31474612
31474612
1552220
1552220

Draw Identity 99% 90% 80% 70%

Popular Name: Verapamil Hydrochloride Verapamil Hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
CAC1D-2-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.31 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6850 0.22 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9800 0.21 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9660 0.21 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
S22A1-1-E Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.22 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 143 0.29 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6300 0.22 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.21 Functional ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 6460 0.22 ADME/T ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 800 0.26 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3162 0.23 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 800 0.26 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 300 0.28 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 47 0.31 Functional ≤ 10μM
Z80133-1-O EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other Other 5800 0.22 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 53 0.31 Functional ≤ 10μM
Z80232-1-O MCF7-VP (cluster #1 Of 1), Other Other 12 0.34 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3100 0.23 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 5 0.35 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 7 0.35 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.35 Functional ≤ 10μM
Z80773-1-O CHRC/5 Cell Line (cluster #1 Of 1), Other Other 3000 0.23 Functional ≤ 10μM
Z80774-1-O CHRC5 Cell Line (cluster #1 Of 1), Other Other 1200 0.25 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 500 0.27 Functional ≤ 10μM
Z81008-1-O Human Breast Cancer Cell Lines (cluster #1 Of 1), Other Other 2400 0.24 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 700 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) 4.55 12.51 -58.32 1 6 1 65 455.619 13 ↓
Hi High (pH 8-9.5) 4.55 10.19 -15.26 0 6 0 64 454.611 13 ↓

Analogs

6018693
6018693

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Popular Name: Chrysoeriol Chrysoeriol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.49 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.35 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 95 0.45 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1118 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) 2.28 1.11 -13.83 3 6 0 100 300.266 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Apigenin Apigenin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 7580 0.36 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5900 0.37 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 6670 0.36 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
BGLR-1-E Beta-glucuronidase (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
CSK21-2-E Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 800 0.43 Binding ≤ 10μM
CSK2B-3-E Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 4290 0.38 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.43 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 660 0.43 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 660 0.43 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.39 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1130 0.42 Binding ≤ 10μM
P90584-1-E Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.36 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 700 0.43 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.37 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 427 0.45 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 795 0.43 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 64 0.50 ADME/T ≤ 10μM
Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 1600 0.41 Binding ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 770 0.43 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3400 0.38 Functional ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 9000 0.35 Functional ≤ 10μM
Z50652-3-O Influenza A Virus (cluster #3 Of 4), Other Other 4740 0.37 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 7700 0.36 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 1.12 -12.82 3 5 0 91 270.24 1 ↓
Mid Mid (pH 6-8) 2.72 1.4 -45.92 2 5 -1 94 269.232 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Etravirine Etravirine

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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 6000 0.26 Binding ≤ 10μM
CYSP-4-E Cruzipain (cluster #4 Of 4), Eukaryotic Eukaryotes 4000 0.27 Binding ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.25 Binding ≤ 10μM
MRP2-1-E Canalicular Multispecific Organic Anion Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7800 0.26 Binding ≤ 10μM
MRP3-1-E Canalicular Multispecific Organic Anion Transporter 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.26 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 726 0.31 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 10 0.40 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 9 0.40 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 7 0.41 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) 5.03 0.49 -10.21 3 7 0 120 435.285 4 ↓

Analogs

22056448
22056448
22056453
22056453
31474612
31474612
1552220
1552220

Draw Identity 99% 90% 80% 70%

Popular Name: Verapamil Hydrochloride Verapamil Hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2090 0.24 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 113 0.29 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2970 0.23 ADME/T ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3162 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) 4.55 12.48 -58.05 1 6 1 65 455.619 13 ↓
Hi High (pH 8-9.5) 4.55 10.17 -15.19 0 6 0 64 454.611 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzbromarone Benzbromarone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C1-1-E Aldo-keto Reductase Family 1 Member C1 (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.47 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
S22AC-1-E Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.47 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.49 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 3700 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) 5.70 9.21 -37.09 0 3 -1 53 423.08 3 ↓
Mid Mid (pH 6-8) 5.70 8.44 -7.37 1 3 0 50 424.088 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quercetin Quercetin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-2-B Beta-lactamase (cluster #2 Of 6), Bacterial Bacteria 4000 0.34 Binding ≤ 10μM
AMPH-2-B Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial Bacteria 4000 0.34 Binding ≤ 10μM
MDH-1-B Malate Dehydrogenase (cluster #1 Of 1), Bacterial Bacteria 6000 0.33 Binding ≤ 10μM
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 9800 0.32 Binding ≤ 10μM
5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.47 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2470 0.36 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6990 0.33 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7600 0.33 Binding ≤ 10μM
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2320 0.36 Binding ≤ 10μM
AK1CL-1-E Aldo-keto Reductase Family 1 Member C21 (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.33 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 2850 0.35 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 2680 0.35 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9390 0.32 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 9030 0.32 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 5410 0.34 Binding ≤ 10μM
CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 2540 0.36 Binding ≤ 10μM
CAH3-6-E Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic Eukaryotes 8100 0.32 Binding ≤ 10μM
CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 7890 0.32 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 6810 0.33 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 6170 0.33 Binding ≤ 10μM
CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 4840 0.34 Binding ≤ 10μM
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 450 0.40 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Binding ≤ 10μM
CSK21-2-E Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 850 0.39 Binding ≤ 10μM
CSK2B-3-E Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 850 0.39 Binding ≤ 10μM
DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1540 0.37 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.38 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.35 Binding ≤ 10μM
LOX12-2-E Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic Eukaryotes 440 0.40 Binding ≤ 10μM
LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 2200 0.36 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 500 0.40 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.36 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.39 Binding ≤ 10μM
P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
P85B-2-E PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PA21B-2-E Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.47 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
PK3CG-1-E PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 473 0.40 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 5400 0.34 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 7100 0.33 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.38 Binding ≤ 10μM
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic Eukaryotes 10000 0.32 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 660 0.39 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4097 0.34 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.49 ADME/T ≤ 10μM
Z102178-2-O Liver Microsomes (cluster #2 Of 2), Other Other 7500 0.33 Functional ≤ 10μM
Z102342-1-O Liver (cluster #1 Of 1), Other Other 6000 0.33 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 8900 0.32 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 8500 0.32 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 9600 0.32 Functional ≤ 10μM
Z81000-1-O HT-22 (Hippocampal Cells) (cluster #1 Of 1), Other Other 2980 0.35 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 5000 0.34 Functional ≤ 10μM
R1AB-1-V Replicase Polyprotein 1ab (cluster #1 Of 1), Viral Viruses 8100 0.32 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) 1.68 -2.9 -13.58 5 7 0 131 302.238 1 ↓
Mid Mid (pH 6-8) 1.94 -2.61 -43.8 4 7 -1 134 301.23 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(diethylcarbamoylamino)naphthalene-2-carboxylic 3-(diethylcarbamoylamino)naphtha…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5380 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.65 9.35 -49.79 1 5 -1 72 285.323 4 ↓

Analogs

34539468
34539468
34539470
34539470

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(diethylcarbamoylamino)thiophene-2-carboxylic 3-(diethylcarbamoylamino)thiophe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4180 0.47 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 4.39 -50.84 1 5 -1 72 241.292 4 ↓

Analogs

34627449
34627449
34963096
34963096

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(diethylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic 2-(diethylcarbamoylamino)-4,5,6,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8290 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 8.58 -53.55 1 5 -1 72 295.384 4 ↓
Lo Low (pH 4.5-6) 2.90 6.59 -10.78 2 5 0 70 296.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DIOSMETIN DIOSMETIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.35 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 89 0.45 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2437 0.36 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 16 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) 2.28 1.12 -13.99 3 6 0 100 300.266 2 ↓
Hi High (pH 8-9.5) 2.54 1.41 -47.62 2 6 -1 103 299.258 2 ↓

Analogs

519174
519174
2146973
2146973
4935
4935

Draw Identity 99% 90% 80% 70%

Popular Name: Naringenin Naringenin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3430 0.38 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3656 0.38 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4960 0.37 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.39 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) 2.12 0.88 -10.44 3 5 0 87 272.256 1 ↓
Hi High (pH 8-9.5) 2.12 1.87 -51.65 2 5 -1 90 271.248 1 ↓

Parameters Provided:

annotation.name = MRP1_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 'MRP1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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