UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-[(3-chlorophenyl)sulfonylBLAHyl]-N,N,N'-trimethyl-ethane-1,2-diamine N'-[(3-chlorophenyl)sulfonylBLAH…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-1-E 5-hydroxytryptamine Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 780 0.29 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) 3.36 7.95 -63.53 1 8 1 85 451.985 6 ↓
Hi High (pH 8-9.5) 3.36 5.49 -22.11 0 8 0 84 450.977 6 ↓

Analogs

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Popular Name: N-benzyl-(4-bromophenyl)sulfonyl-N-ethyl-BLAHamine N-benzyl-(4-bromophenyl)sulfonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-1-E 5-hydroxytryptamine Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 580 0.27 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) 5.26 10.57 -19.88 0 7 0 80 528.457 6 ↓

Analogs

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Popular Name: N-(3-chloro-5-methyl-phenyl)-(3,4-dimethylphenyl)sulfonyl-BLAHamine N-(3-chloro-5-methyl-phenyl)-(3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-1-E 5-hydroxytryptamine Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 2260 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 2260 0.25 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) 6.45 10.24 -23.05 1 7 0 89 484.006 4 ↓

Analogs

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Popular Name: benzenesulfonyl-N,N-dimethyl-BLAHamine benzenesulfonyl-N,N-dimethyl-BLA…

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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) 2.68 5.11 -22.81 0 7 0 80 359.436 3 ↓

Analogs

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Popular Name: (4-bromophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]BLAHamine (4-bromophenyl)sulfonyl-N-[(2-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-1-E 5-hydroxytryptamine Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 930 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) 4.65 7.57 -18.52 1 8 0 98 530.429 6 ↓

Analogs

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Popular Name: (3-chlorophenyl)sulfonyl-N-(3-pyridylmethyl)BLAHamine (3-chlorophenyl)sulfonyl-N-(3-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.35 Binding ≤ 10μM
5HT6R-1-E 5-hydroxytryptamine Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1250 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 14.7 0.37 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 14.7 0.37 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 1250 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) 3.25 6.35 -21.92 1 8 0 102 456.94 5 ↓
Lo Low (pH 4.5-6) 3.25 6.81 -59.23 2 8 1 103 457.948 5 ↓

Analogs

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Popular Name: (2,5-dimethylphenyl)sulfonyl-(1-methyl-4-piperidyl)BLAH (2,5-dimethylphenyl)sulfonyl-(1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-1-E 5-hydroxytryptamine Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1340 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 1340 0.27 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) 3.92 9.15 -59.58 1 7 1 82 442.59 3 ↓

Analogs

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Popular Name: (2,5-dimethylphenyl)sulfonylBLAHone (2,5-dimethylphenyl)sulfonylBLAHone

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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) 3.18 1.97 -53.29 0 7 -1 100 359.412 2 ↓

Analogs

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Popular Name: 1-{3-[(3-chlorophenyl)sulfonyl]thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-yl}piperidine-4-carboxylic acid 1-{3-[(3-chlorophenyl)sulfonyl]t…

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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) 3.35 8.22 -59.14 0 9 -1 121 476.947 4 ↓

Analogs

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Popular Name: 1-{3-[(4-methoxyphenyl)sulfonyl]thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-yl}piperidine-4-carboxylic acid 1-{3-[(4-methoxyphenyl)sulfonyl]…

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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) 2.75 7.01 -60.19 0 10 -1 130 472.528 5 ↓

Analogs

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Popular Name: (4-isopropylphenyl)sulfonylBLAHone (4-isopropylphenyl)sulfonylBLAHone

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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) 3.87 2.44 -51.58 0 7 -1 100 373.439 3 ↓

Analogs

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Popular Name: (3S)-1-[(4-methoxyphenyl)sulfonylBLAHyl]piperidine-3-carboxylic (3S)-1-[(4-methoxyphenyl)sulfony…

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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) 2.75 7 -65.46 0 10 -1 130 472.528 5 ↓

Analogs

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Popular Name: (3R)-1-[(4-methoxyphenyl)sulfonylBLAHyl]piperidine-3-carboxylic (3R)-1-[(4-methoxyphenyl)sulfony…

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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) 2.75 7.04 -50.22 0 10 -1 130 472.528 5 ↓

Analogs

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Popular Name: (4-chlorophenyl)sulfonylBLAHone (4-chlorophenyl)sulfonylBLAHone

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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) 3.04 1.03 -47.78 0 7 -1 100 365.803 2 ↓

Analogs

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Popular Name: (4-ethylphenyl)sulfonylBLAHone (4-ethylphenyl)sulfonylBLAHone

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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) 3.27 1.96 -51.83 0 7 -1 100 359.412 3 ↓

Analogs

9116909
9116909

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Popular Name: N-benzyl-N-ethyl-(4-ethylphenyl)sulfonyl-BLAHamine N-benzyl-N-ethyl-(4-ethylphenyl)…

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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) 5.37 11.44 -22.03 0 7 0 80 477.615 7 ↓

Analogs

9116927
9116927
9969243
9969243

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Popular Name: N-(3,5-dimethoxyphenyl)-(4-ethylphenyl)sulfonyl-BLAHamine N-(3,5-dimethoxyphenyl)-(4-ethyl…

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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) 5.53 7.89 -23.54 1 9 0 108 495.586 7 ↓

Parameters Provided:

ring.id = 40145
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 = 40145 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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