UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4252553
4252553
13521995
13521995
4097193
4097193

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Popular Name: 2',4',6'-trihydroxychalcone 2',4',6'-trihydroxychalcone

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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 4600 0.39 Binding ≤ 10μM
MDR2-1-E P-glycoprotein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.39 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4600 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) 3.17 0.94 -11.08 3 4 0 78 256.257 3 ↓
Hi High (pH 8-9.5) 3.17 1.72 -48.76 2 4 -1 81 255.249 3 ↓
Hi High (pH 8-9.5) 3.17 1.72 -45.68 2 4 -1 81 255.249 3 ↓

Analogs

4175443
4175443
4252553
4252553
13521995
13521995
3869607
3869607
3869608
3869608

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Popular Name: naringenin chalcone naringenin chalcone

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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 4800 0.37 Binding ≤ 10μM
MDR2-1-E P-glycoprotein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.37 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) 2.69 -1.89 -12.49 4 5 0 98 272.256 3 ↓
Hi High (pH 8-9.5) 2.69 -1.11 -46.77 3 5 -1 101 271.248 3 ↓
Hi High (pH 8-9.5) 2.69 -1.11 -49.01 3 5 -1 101 271.248 3 ↓

Analogs

5834799
5834799
39291122
39291122
39291124
39291124
39291184
39291184
39291186
39291186

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Popular Name: LS-187485 LS-187485

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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 3021 0.30 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 3020 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) 2.96 -3.06 -47.75 4 5 1 83 358.458 11 ↓

Analogs

39291122
39291122
39291124
39291124
39291184
39291184
39291186
39291186
5834731
5834731

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Popular Name: LS-187485 LS-187485

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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 3021 0.30 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 3020 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) 2.96 -3.11 -47.8 4 5 1 83 358.458 11 ↓

Analogs

1552220
1552220

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Popular Name: Norverapamil Norverapamil

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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 4240 0.24 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5890 0.23 ADME/T ≤ 10μM
CP3A5-1-E Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic Eukaryotes 4530 0.23 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) 3.96 10.65 -62.79 2 6 1 77 441.592 13 ↓

Analogs

1552220
1552220

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Popular Name: Norverapamil Norverapamil

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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 4240 0.24 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5890 0.23 ADME/T ≤ 10μM
CP3A5-1-E Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic Eukaryotes 4530 0.23 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) 3.96 10.64 -62.86 2 6 1 77 441.592 13 ↓

Analogs

4193716
4193716
4193717
4193717

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Popular Name: 1-[2-[(2S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxy-propoxy]phenyl]ethanone 1-[2-[(2S)-3-[4-(4-fluorophenyl)…

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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 2087 0.29 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 3840 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) 2.98 6.31 -14.31 1 5 0 53 372.44 7 ↓

Analogs

4193716
4193716
4193717
4193717

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Popular Name: 1-[2-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxy-propoxy]phenyl]ethanone 1-[2-[(2R)-3-[4-(4-fluorophenyl)…

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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 2087 0.29 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 3840 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) 2.98 6.39 -14.34 1 5 0 53 372.44 7 ↓

Analogs

1999561
1999561

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Popular Name: olol olol

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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 5500 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) 2.10 -5.97 -47.54 5 6 1 87 338.472 10 ↓

Analogs

4779
4779

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Popular Name: olol olol

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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 5500 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) 2.10 -5.92 -47.37 5 6 1 87 338.472 10 ↓

Analogs

22056448
22056448
22056453
22056453
31474612
31474612
1552220
1552220

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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

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Popular Name: 1-[4-[(2S)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxy-propoxy]phenyl]ethanone 1-[4-[(2S)-3-[4-(2,3-dimethylphe…

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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 1349 0.29 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) 3.67 7.91 -10.67 1 5 0 53 382.504 7 ↓
Mid Mid (pH 6-8) 3.67 10.08 -49 2 5 1 54 383.512 7 ↓

Analogs

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Popular Name: 1-[4-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxy-propoxy]phenyl]ethanone 1-[4-[(2R)-3-[4-(2,3-dimethylphe…

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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 1349 0.29 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) 3.67 7.91 -10.85 1 5 0 53 382.504 7 ↓
Mid Mid (pH 6-8) 3.67 10.1 -49 2 5 1 54 383.512 7 ↓

Analogs

39858285
39858285
39858286
39858286

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Popular Name: 1-[2-[(2R)-3-(4-benzylpiperidin-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]ethanone 1-[2-[(2R)-3-(4-benzylpiperidin-…

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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 357 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) 3.81 0.52 -45.54 2 4 1 50 368.497 8 ↓

Analogs

39858285
39858285
39858286
39858286

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S)-3-(4-benzylpiperidin-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]ethanone 1-[2-[(2S)-3-(4-benzylpiperidin-…

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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 357 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) 3.81 0.67 -44.5 2 4 1 50 368.497 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ebastine Ebastine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 47 0.29 Binding ≤ 10μM
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 1100 0.24 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 183 0.27 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 183 0.27 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 183 0.27 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 331 0.26 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
DRD2-18-E Dopamine D2 Receptor (cluster #18 Of 24), Eukaryotic Eukaryotes 61 0.29 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) 6.56 18.95 -45.51 1 3 1 31 470.677 10 ↓

Analogs

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Popular Name: 1-[2-[2-hydroxy-3-(1-piperidyl)propoxy]phenyl]-3-phenyl-propan-1-one 1-[2-[2-hydroxy-3-(1-piperidyl)p…

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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 599 0.32 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 680 0.32 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.08 0.34 -41.38 2 4 1 50 368.497 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[2-hydroxy-3-(1-piperidyl)propoxy]phenyl]-3-phenyl-propan-1-one 1-[2-[2-hydroxy-3-(1-piperidyl)p…

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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 599 0.32 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 680 0.32 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.08 0.3 -41.44 2 4 1 50 368.497 9 ↓

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

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Popular Name: PB 28 DIHYDROCHLORIDE PB 28 DIHYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 29 0.39 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.32 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.41 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 71 0.37 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 604 0.32 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 2 0.45 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1500 0.30 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2620 0.29 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 38 0.38 Functional ≤ 10μM
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9070 0.26 Functional ≤ 10μM
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9970 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) 5.07 12.02 -35.51 1 3 1 17 371.589 6 ↓
Hi High (pH 8-9.5) 5.07 9.8 -3.9 0 3 0 16 370.581 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PB 28 DIHYDROCHLORIDE PB 28 DIHYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 29 0.39 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.32 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.41 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 71 0.37 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 604 0.32 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 9 0.42 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1750 0.30 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2620 0.29 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 38 0.38 Functional ≤ 10μM
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9370 0.26 Functional ≤ 10μM
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9970 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) 5.07 12.01 -35.57 1 3 1 17 371.589 6 ↓
Hi High (pH 8-9.5) 5.07 9.8 -3.91 0 3 0 16 370.581 6 ↓

Analogs

5750285
5750285
36464350
36464350

Draw Identity 99% 90% 80% 70%

Popular Name: Haloperidol Haloperidol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.28 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
5HT1E-1-E Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 27 0.41 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 27 0.41 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.28 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 263 0.35 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 5500 0.28 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 6120 0.28 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 4670 0.29 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 4670 0.29 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 4670 0.29 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.42 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
AP2S1-1-E AP-2 Complex Subunit Sigma (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 13 0.42 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.36 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 730 0.33 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 7520 0.28 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5300 0.28 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5687 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5687 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5687 0.28 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.28 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1800 0.31 Binding ≤ 10μM
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.34 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.41 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1 0.48 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 70 0.39 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 7466 0.28 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 9 0.43 Binding ≤ 10μM
Z103204-1-O A427 (cluster #1 Of 4), Other Other 10000 0.27 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.30 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 7000 0.28 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10 0.43 Functional ≤ 10μM
Z80091-1-O CHO-hD3 (cluster #1 Of 1), Other Other 9 0.43 Functional ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 100 0.38 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 100 0.38 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.30 10.74 -49.71 2 3 1 42 376.879 6 ↓

Analogs

1530760
1530760
3644929
3644929

Draw Identity 99% 90% 80% 70%

Popular Name: Propafenone hydrochloride Propafenone hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 800 0.34 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.30 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.36 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 316 0.36 Functional ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 1080 0.33 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) 3.46 9.64 -45.96 3 4 1 63 342.459 11 ↓
Hi High (pH 8-9.5) 3.46 8.3 -12.17 2 4 0 59 341.451 11 ↓

Analogs

3644929
3644929
1530759
1530759

Draw Identity 99% 90% 80% 70%

Popular Name: Propafenone hydrochloride Propafenone hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 800 0.34 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.30 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.36 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 316 0.36 Functional ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 1080 0.33 Functional ≤ 10μM
Z80083-1-O CEM-VCR 1000 (cluster #1 Of 1), Other Other 260 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) 3.46 9.61 -45.97 3 4 1 63 342.459 11 ↓
Hi High (pH 8-9.5) 3.46 8.19 -12.18 2 4 0 59 341.451 11 ↓

Analogs

1530690
1530690
1849472
1849472
8602413
8602413
13319948
13319948
44699472
44699472

Draw Identity 99% 90% 80% 70%

Popular Name: Tamoxifen citrate Tamoxifen citrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3900 0.27 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 1585 0.29 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 6750 0.26 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
Q8AWE3-1-E Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.27 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 35 0.37 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.30 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 200 0.33 ADME/T ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1500 0.29 Binding ≤ 10μM
Z100267-1-O Anti-estrogen Binding Site (AEBS) (cluster #1 Of 1), Other Other 12 0.40 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 7943 0.26 Functional ≤ 10μM
Z80132-2-O EL4 (Thymoma Cells) (cluster #2 Of 2), Other Other 535 0.31 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 904 0.30 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.28 Functional ≤ 10μM
Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 7200 0.26 Functional ≤ 10μM
Z80296-1-O MVLN (cluster #1 Of 1), Other Other 300 0.33 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 1000 0.30 Functional ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 420 0.32 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 50 0.37 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 9860 0.25 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 10000 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) 6.06 15.81 -35.9 1 2 1 14 372.532 8 ↓
Hi High (pH 8-9.5) 6.06 13.36 -4.97 0 2 0 12 371.524 8 ↓

Analogs

39291113
39291113
39291115
39291115
3644929
3644929

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3-diethylamino-2-hydroxy-propoxy)phenyl]-3-phenyl-propan-1-one 1-[2-(3-diethylamino-2-hydroxy-p…

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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 907 0.33 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 910 0.33 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) 3.93 11.16 -40.57 2 4 1 51 356.486 11 ↓

Analogs

39291113
39291113
39291115
39291115
3644929
3644929

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3-diethylamino-2-hydroxy-propoxy)phenyl]-3-phenyl-propan-1-one 1-[2-(3-diethylamino-2-hydroxy-p…

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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 907 0.33 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 910 0.33 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) 3.93 11.46 -40.09 2 4 1 51 356.486 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R)-2-hydroxy-3-morpholino-propoxy]phenyl]-3-phenyl-propan-1-one 1-[2-[(2R)-2-hydroxy-3-morpholin…

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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 3645 0.28 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 3750 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) 3.02 7.57 -13.1 1 5 0 59 369.461 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S)-2-hydroxy-3-morpholino-propoxy]phenyl]-3-phenyl-propan-1-one 1-[2-[(2S)-2-hydroxy-3-morpholin…

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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 3645 0.28 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 3750 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) 3.02 7.51 -12.97 1 5 0 59 369.461 9 ↓

Parameters Provided:

target.name = MDR1-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'MDR1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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