UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3,4-dichloro-N-methyl-anilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanone 2-(3,4-dichloro-N-methyl-anilino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.37 Binding ≤ 10μM
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.35 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.25 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.23 Functional ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 750 0.28 ADME/T ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 800 0.28 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 0.26 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 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) 5.57 15.05 -43.07 1 4 1 28 461.457 6 ↓
Hi High (pH 8-9.5) 5.57 12.6 -12.35 0 4 0 27 460.449 6 ↓

Analogs

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Popular Name: 2-(3,4-dichloro-N-methyl-anilino)-1-[(2R,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanone 2-(3,4-dichloro-N-methyl-anilino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.35 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.25 Functional ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 750 0.28 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 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) 5.57 14.73 -27.78 1 4 1 28 461.457 6 ↓
Hi High (pH 8-9.5) 5.57 13.88 -10.16 0 4 0 27 460.449 6 ↓

Analogs

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Popular Name: 1-(4,4'-dichlorobenzhydryl)piperazine 1-(4,4'-dichlorobenzhydryl)piper…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1930 0.38 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 7300 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) 4.17 8.71 -45.39 2 2 1 20 322.259 3 ↓
Hi High (pH 8-9.5) 4.17 7.3 -2.76 1 2 0 15 321.251 3 ↓

Analogs

3973106
3973106

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Popular Name: DOV-21947 DOV-21947

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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 10000 0.50 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 88 0.71 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 63 0.72 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 72 0.71 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 79 0.71 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 96 0.70 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 20 0.77 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 27 0.76 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 7000 0.52 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) 3.52 6.98 -45.38 2 1 1 17 229.13 1 ↓

Analogs

3189
3189

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Popular Name: 1-(3,4-Dichloro-phenyl)-3-aza-bicyclo[3.1.0]hexane HCl 1-(3,4-Dichloro-phenyl)-3-aza-bi…

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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 10000 0.50 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 88 0.71 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.64 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 72 0.71 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 794 0.61 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 38 0.74 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 96 0.70 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 27 0.76 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 66 0.72 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 7000 0.52 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) 3.52 -0.86 -46.72 2 1 1 16 229.13 1 ↓

Analogs

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Popular Name: BRD-A94675310-003-01-2 BRD-A94675310-003-01-2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 63 0.42 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 63 0.42 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 46 0.43 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) 3.48 12.68 -41.47 1 3 1 25 323.46 6 ↓

Analogs

56446
56446
156831
156831
156931
156931
519487
519487
1081316
1081316

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Popular Name: lobeline hydrochloride lobeline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA2-5-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB2-5-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.31 Binding ≤ 10μM
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.39 ADME/T ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4 0.47 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 40 0.41 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 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) 3.73 10.48 -45.25 2 3 1 42 338.471 6 ↓
Hi High (pH 8-9.5) 3.73 8.25 -8.89 1 3 0 41 337.463 6 ↓

Analogs

519487
519487
1624
1624

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Popular Name: lobeline hydrochloride lobeline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.31 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.39 ADME/T ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4 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) 3.73 10.67 -44.31 2 3 1 42 338.471 6 ↓
Hi High (pH 8-9.5) 3.73 8.5 -7.31 1 3 0 41 337.463 6 ↓

Analogs

17950
17950
13742659
13742659

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Popular Name: 1-((1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol 1-((1S,2S)-1-Hydroxy-1-(4-hydrox…

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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 10000 0.29 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 27 0.44 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 27 0.44 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 74 0.42 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 73 0.42 Functional ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 4250 0.31 ADME/T ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 30 0.44 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 5700 0.31 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 11 0.46 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 11 0.46 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) 2.43 -3.61 -37.03 4 4 1 65 328.432 4 ↓
Hi High (pH 8-9.5) 2.68 9.21 -47.6 2 5 1 55 356.49 4 ↓

Analogs

4212951
4212951

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Popular Name: 1-(4-Fluorophenyl)-4-(4-((4-fluorophenyl)hydroxymethyl)-1-piperidinyl)-1-butanone; 1-Butanone, 1-(4-fluorophenyl)-4-(4-((4-fluorophenyl)hydroxymethyl)-1-piperidinyl)-; BRN 1553352; LS-46758; NSC 343513; RMI 11974 1-(4-Fluorophenyl)-4-(4-((4-fluo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 1600 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) 3.94 1.47 -49.69 2 3 1 41 374.451 7 ↓

Analogs

1579717
1579717

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Popular Name: 1-(4-Fluorophenyl)-4-(4-((4-fluorophenyl)hydroxymethyl)-1-piperidinyl)-1-butanone; 1-Butanone, 1-(4-fluorophenyl)-4-(4-((4-fluorophenyl)hydroxymethyl)-1-piperidinyl)-; BRN 1553352; LS-46758; NSC 343513; RMI 11974 1-(4-Fluorophenyl)-4-(4-((4-fluo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 1600 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) 3.94 1.61 -49.79 2 3 1 41 374.451 7 ↓

Analogs

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Popular Name: 1-(3-((2,5-dichlorophenyl)thio)propyl)piperazine; 5422-90-2; nsc10777 1-(3-((2,5-dichlorophenyl)thio)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 2100 0.44 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 6.68 -39.38 2 2 1 20 306.282 5 ↓

Parameters Provided:

target.name = CP2D6-3-E
target.type = A10
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 'CP2D6-3-E' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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