UCSF
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Analogs

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Popular Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-(4-pyridyl)pyrrole-3-carboxamide N-[3-[4-(2,3-dichlorophenyl)pipe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 39 0.31 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 175 0.29 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 85 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 39 0.31 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 175 0.29 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 85 0.30 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 39 0.31 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 175 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 85 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) 3.80 12.7 -49.71 2 6 1 55 487.455 7 ↓
Mid Mid (pH 6-8) 3.80 10.47 -13.12 1 6 0 53 486.447 7 ↓
Lo Low (pH 4.5-6) 3.80 13.18 -96.08 3 6 2 56 488.463 7 ↓

Analogs

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Popular Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propyl-5-(4-pyridyl)pyrrole-3-carboxam N-[3-[4-(2,3-dichlorophenyl)pipe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.30 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 420 0.26 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 78 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 34 0.30 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 420 0.26 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 78 0.28 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 34 0.30 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 420 0.26 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 78 0.28 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) 4.67 14.24 -49.05 2 6 1 55 515.509 9 ↓
Mid Mid (pH 6-8) 4.67 12.02 -12.3 1 6 0 53 514.501 9 ↓
Lo Low (pH 4.5-6) 4.67 14.71 -96.17 3 6 2 56 516.517 9 ↓

Parameters Provided:

ring.id = 189134
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 = 189134 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=189134&filter.purchasability=annotated

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