UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-isothiocyanatophenyl)ethyl 2-(4-isothiocyanatophenyl)ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 196 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 196 0.29 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 196 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) 6.04 15.19 -45.37 1 6 1 69 451.568 9 ↓
Mid Mid (pH 6-8) 6.04 13.86 -10.15 0 6 0 68 450.56 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-nitrophenyl)ethyl 2-(4-nitrophenyl)ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 601 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 601 0.27 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 601 0.27 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) 4.63 15.28 -51.56 1 8 1 103 439.488 9 ↓
Mid Mid (pH 6-8) 4.63 13.95 -12.78 0 8 0 102 438.48 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl 2-[4-[(2-bromoacetyl)amino]pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 61 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 61 0.30 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 61 0.30 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) 4.59 14.23 -47.36 2 7 1 86 530.439 10 ↓
Mid Mid (pH 6-8) 4.59 12.89 -16.21 1 7 0 85 529.431 10 ↓

Analogs

42989321
42989321

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Popular Name: 2-(4-chlorophenyl)ethyl 2-(4-chlorophenyl)ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 271 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 271 0.31 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 271 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) 5.35 15.07 -44.16 1 5 1 57 428.936 8 ↓
Mid Mid (pH 6-8) 5.35 12.72 -8.58 0 5 0 56 427.928 8 ↓

Analogs

42964713
42964713

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Popular Name: 2-(4-azidophenyl)ethyl 2-(4-azidophenyl)ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 227 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 227 0.29 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 227 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) 5.72 12.25 -44.09 1 8 1 107 435.504 9 ↓
Mid Mid (pH 6-8) 5.72 9.9 -8.59 0 8 0 106 434.496 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-nitrophenyl)ethyl 2-(4-nitrophenyl)ethyl

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 601 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 601 0.27 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 601 0.27 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) 4.63 15.27 -49.95 1 8 1 103 439.488 9 ↓
Mid Mid (pH 6-8) 4.63 12.91 -12.57 0 8 0 102 438.48 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4-ethoxy-4-oxo-butanoyl)amino]phenyl]ethyl 2-[4-[(4-ethoxy-4-oxo-butanoyl)a…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 86 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 86 0.25 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 86 0.25 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) 4.32 15.99 -50.16 2 9 1 112 537.633 14 ↓
Mid Mid (pH 6-8) 4.32 13.6 -15.85 1 9 0 111 536.625 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4-ethoxy-4-oxo-butanoyl)amino]phenyl]ethyl 2-[4-[(4-ethoxy-4-oxo-butanoyl)a…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 86 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 86 0.25 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 86 0.25 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) 4.32 16.06 -42.96 2 9 1 112 537.633 14 ↓
Mid Mid (pH 6-8) 4.32 14.74 -15.72 1 9 0 111 536.625 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-isothiocyanatophenyl)ethyl 2-(4-isothiocyanatophenyl)ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 196 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 196 0.29 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 196 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) 6.04 15.18 -45.72 1 6 1 69 451.568 9 ↓
Mid Mid (pH 6-8) 6.04 12.82 -9.94 0 6 0 68 450.56 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aminophenyl)ethyl 2-(4-aminophenyl)ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 72 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 72 0.33 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 72 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) 3.75 12.43 -43.6 3 6 1 83 409.506 8 ↓
Mid Mid (pH 6-8) 3.75 10.08 -9.42 2 6 0 82 408.498 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl 2-[4-[(2-bromoacetyl)amino]pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 61 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 61 0.30 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 61 0.30 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) 4.59 14.21 -51.43 2 7 1 86 530.439 10 ↓
Mid Mid (pH 6-8) 4.59 11.86 -17.14 1 7 0 85 529.431 10 ↓

Parameters Provided:

ring.id = 161933
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 161933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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