UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide N-[2-[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 37 0.33 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.35 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 162 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 37 0.33 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 13 0.35 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 162 0.30 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 37 0.33 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 13 0.35 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 162 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) 5.12 10.6 -11.34 2 5 0 51 471.432 6 ↓
Mid Mid (pH 6-8) 5.12 12.82 -45.91 3 5 1 53 472.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2,4-dimethyl-5-phenyl-1-propyl-pyrrole-3-carboxami N-[2-[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 25 0.30 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.28 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 25 0.30 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 75 0.28 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 78 0.28 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 25 0.30 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 75 0.28 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) 6.07 13.72 -11.29 1 5 0 41 513.513 8 ↓
Mid Mid (pH 6-8) 6.07 15.93 -45.59 2 5 1 42 514.521 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1,2,4-trimethyl-5-phenyl-pyrrole-3-carboxamide N-[2-[4-(2,3-dichlorophenyl)pipe…

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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 33 0.32 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.33 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 78 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 33 0.32 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 16 0.33 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 78 0.30 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 33 0.32 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 16 0.33 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 78 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) 5.19 12 -12.22 1 5 0 41 485.459 6 ↓
Mid Mid (pH 6-8) 5.19 14.21 -46.33 2 5 1 42 486.467 6 ↓

Parameters Provided:

ring.id = 191556
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 = 191556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=191556&filter.purchasability=annotated

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