UCSF
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Analogs

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Popular Name: 5-tert-butyl-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-pyrrole-3-carboxamide 5-tert-butyl-N-[2-[4-(2,3-dichlo…

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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 50 0.34 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 109 0.32 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6900 0.24 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 45 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 50 0.34 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 109 0.32 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 45 0.34 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 6900 0.24 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 50 0.34 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 109 0.32 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 45 0.34 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) 5.09 10.18 -10.21 1 5 0 41 451.442 6 ↓
Mid Mid (pH 6-8) 5.09 12.41 -42.89 2 5 1 42 452.45 6 ↓

Analogs

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Popular Name: 5-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-pyrrole-3-carboxamide 5-tert-butyl-N-[2-[4-(2,3-dimeth…

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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 36 0.35 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2227 0.26 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 908 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 36 0.35 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 908 0.28 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 36 0.35 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 2227 0.26 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 908 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) 4.63 10.5 -9.49 1 5 0 41 410.606 6 ↓
Mid Mid (pH 6-8) 4.63 12.72 -44.5 2 5 1 42 411.614 6 ↓
Mid Mid (pH 6-8) 4.63 10.5 -35.62 2 5 1 42 411.614 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-tert-butyl-N-[2-[4-(3-chloro-2-methyl-phenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-pyrrole-3-carboxam 5-tert-butyl-N-[2-[4-(3-chloro-2…

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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 233 0.31 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 86 0.33 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 233 0.31 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 86.15 0.33 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 54 0.34 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 233 0.31 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 86.15 0.33 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 54 0.34 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) 4.86 10.38 -9.13 1 5 0 41 431.024 6 ↓
Mid Mid (pH 6-8) 4.86 12.58 -45.57 2 5 1 42 432.032 6 ↓

Parameters Provided:

ring.id = 191589
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 = 191589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=191589&filter.purchasability=annotated

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