UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

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

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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

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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 0.3 -41.44 2 4 1 50 368.497 9 ↓

Analogs

1530760
1530760
3644929
3644929

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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

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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

39291113
39291113
39291115
39291115
3644929
3644929

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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

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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

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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

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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:

annotation.name = Z80066
anotation.type = F10
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 'Z80066' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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