UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[3-[4-(2,5-difluorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propyl-pyrrole-3-carboxamide N-[3-[4-(2,5-difluorophenyl)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 135 0.27 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1006 0.24 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 854 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 135 0.27 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 854 0.24 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 135 0.27 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 1006 0.24 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 854 0.24 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) 4.96 14.98 -46.37 2 5 1 42 481.611 9 ↓
Mid Mid (pH 6-8) 4.96 12.76 -10.61 1 5 0 41 480.603 9 ↓

Analogs

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Popular Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-N,2-dimethyl-5-phenyl-1-propyl-pyrrole-3-carboxam 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 33 0.29 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 21 0.30 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 102 0.27 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 0.29 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 21 0.30 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 102 0.27 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 33 0.29 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 21 0.30 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 102 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) 5.74 17.8 -43.02 1 5 1 33 528.548 9 ↓
Mid Mid (pH 6-8) 5.74 15.59 -11.85 0 5 0 32 527.54 9 ↓

Analogs

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Popular Name: N-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propyl-pyrrole-3-carboxamide N-[3-[4-(3-bromophenyl)piperazin…

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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 221 0.27 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 633 0.26 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 225 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 221 0.27 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 633 0.26 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 225 0.27 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 221 0.27 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 633 0.26 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 225 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) 5.49 15.02 -50.92 2 5 1 42 524.527 9 ↓
Mid Mid (pH 6-8) 5.49 12.81 -10.73 1 5 0 41 523.519 9 ↓

Analogs

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Popular Name: N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propyl-pyrrole-3-carboxamide N-[3-[4-(2-methoxyphenyl)piperaz…

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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 953 0.24 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1408 0.23 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1084 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 953 0.24 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 953 0.24 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 1408 0.23 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1084 0.24 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) 4.71 14.21 -44.17 2 6 1 51 475.657 10 ↓
Mid Mid (pH 6-8) 4.71 11.98 -11.2 1 6 0 50 474.649 10 ↓

Analogs

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Popular Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-N,1,2-trimethyl-5-phenyl-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 35 0.31 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 500 0.26 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 98 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 500 0.26 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 39 0.31 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 35 0.31 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 98 0.29 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 500 0.26 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 39 0.31 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 35 0.31 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 98 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) 4.86 16.3 -43.66 1 5 1 33 500.494 7 ↓
Mid Mid (pH 6-8) 4.86 14.09 -12.71 0 5 0 32 499.486 7 ↓

Analogs

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Popular Name: N-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propyl-pyrrole-3-carboxamide N-[3-[4-(3,4-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 54 0.29 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 324 0.26 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 284 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 54 0.29 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 324 0.26 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 284 0.26 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 54 0.29 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 324 0.26 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 284 0.26 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) 5.99 15.38 -54.15 2 5 1 42 514.521 9 ↓
Mid Mid (pH 6-8) 5.99 13.16 -11.26 1 5 0 41 513.513 9 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-pyrrole-3-carboxa 5-(4-chlorophenyl)-N-[3-[4-(2,3-…

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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 213 0.27 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 129 0.28 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 129 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 213 0.27 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 129 0.28 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 129 0.28 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 213 0.27 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 129 0.28 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 129 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) 5.30 15.31 -48.72 2 5 1 42 480.076 7 ↓
Mid Mid (pH 6-8) 5.30 13.08 -10.16 1 5 0 41 479.068 7 ↓

Analogs

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

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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 333 0.25 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 41 0.29 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1159 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 333 0.25 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 41 0.29 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 333 0.25 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 41 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1159 0.23 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) 6.64 16.51 -47.54 2 5 1 42 548.966 9 ↓
Mid Mid (pH 6-8) 6.64 14.29 -10.75 1 5 0 41 547.958 9 ↓

Analogs

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Popular Name: N-[3-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propyl-pyrrole-3-carboxamide N-[3-[4-(2,3-dimethoxyphenyl)pip…

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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 874 0.23 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 977 0.23 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1981 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 874 0.23 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 977 0.23 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 874 0.23 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 977 0.23 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1981 0.22 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) 4.52 13.97 -48.13 2 7 1 60 505.683 11 ↓
Mid Mid (pH 6-8) 4.52 11.74 -13.14 1 7 0 59 504.675 11 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1-propyl-pyrrole-3-ca 5-(4-chlorophenyl)-N-[3-[4-(2,3-…

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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 192 0.26 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 26 0.29 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 131 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 192 0.26 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 26 0.29 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 131 0.27 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 192 0.26 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 26 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 131 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) 6.18 16.82 -48.05 2 5 1 42 508.13 9 ↓
Mid Mid (pH 6-8) 6.18 14.59 -9.33 1 5 0 41 507.122 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propyl-pyrrole-3-carboxamide N-[3-[4-(3-methoxyphenyl)piperaz…

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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 153 0.27 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 452 0.25 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 322 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 153 0.27 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 452 0.25 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 322 0.26 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 153 0.27 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 452 0.25 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 322 0.26 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) 4.74 13.72 -50.43 2 6 1 51 475.657 10 ↓
Mid Mid (pH 6-8) 4.74 11.48 -12.24 1 6 0 50 474.649 10 ↓

Analogs

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

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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 232 0.27 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 39 0.31 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 733 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 232 0.27 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 39 0.31 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 733 0.25 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 232 0.27 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 39 0.31 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 733 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) 5.76 15 -48.22 2 5 1 42 520.912 7 ↓
Mid Mid (pH 6-8) 5.76 12.78 -11.61 1 5 0 41 519.904 7 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-pyrrole-3-car 5-(4-chlorophenyl)-N-[3-[4-(2,3-…

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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 153 0.27 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 22 0.31 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 629 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 153 0.27 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 22 0.31 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 629 0.25 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 153 0.27 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 22 0.31 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 629 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) 6.14 15.78 -47.75 2 5 1 42 534.939 8 ↓
Mid Mid (pH 6-8) 6.14 13.55 -11.16 1 5 0 41 533.931 8 ↓

Analogs

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Popular Name: 2-methyl-5-phenyl-1-propyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carbox 2-methyl-5-phenyl-1-propyl-N-[3-…

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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 410 0.24 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 619 0.23 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 381 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 410 0.24 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 619 0.23 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 381 0.24 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 410 0.24 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 619 0.23 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 381 0.24 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) 5.58 15.43 -52.31 2 5 1 42 513.628 10 ↓
Mid Mid (pH 6-8) 5.58 13.2 -11.43 1 5 0 41 512.62 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxam 5-(4-chlorophenyl)-N-[3-[4-(2,3-…

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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 92 0.30 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 189 0.29 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 19 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 92 0.30 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 189 0.29 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 19 0.33 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 92 0.30 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 189 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 19 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) 5.24 14.01 -48.95 3 5 1 53 466.049 7 ↓
Mid Mid (pH 6-8) 5.24 11.78 -9.85 2 5 0 51 465.041 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-pyrrole-3-car 5-(4-chlorophenyl)-N-[3-[4-(2,3-…

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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 151 0.27 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 39 0.30 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 93 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 151 0.27 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 39 0.30 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 93 0.28 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 151 0.27 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 39 0.30 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 93 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) 5.68 16.08 -48.22 2 5 1 42 494.103 8 ↓
Mid Mid (pH 6-8) 5.68 13.85 -9.77 1 5 0 41 493.095 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-5-phenyl-1H-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 16 0.33 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 36 0.32 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 16 0.33 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 36 0.32 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 16 0.33 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 36 0.32 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) 5.39 13.61 -47.72 3 5 1 53 486.467 7 ↓
Mid Mid (pH 6-8) 5.39 11.39 -11.73 2 5 0 51 485.459 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 221 0.29 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 633 0.27 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 225 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 221 0.29 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 633 0.27 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 225 0.29 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 221 0.29 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 633 0.27 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 225 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) 4.59 14.11 -44.76 2 5 1 42 496.473 7 ↓
Mid Mid (pH 6-8) 4.59 11.87 -10.69 1 5 0 41 495.465 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenyl-pyrrole-3-carboxamide N-[3-[4-(4-fluorophenyl)piperazi…

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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 22 0.34 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 493 0.28 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 183 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 22 0.34 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 493 0.28 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 183 0.29 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 22 0.34 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 493 0.28 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 183 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) 3.99 12.96 -53.58 2 5 1 42 435.567 7 ↓
Mid Mid (pH 6-8) 3.99 10.74 -12 1 5 0 41 434.559 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenyl-pyrrole-3-carboxamide N-[3-[4-(2,3-dimethoxyphenyl)pip…

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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 666 0.25 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 782 0.24 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1259 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 666 0.25 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 782 0.24 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 666 0.25 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 782 0.24 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1259 0.24 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) 3.65 12.45 -48.75 2 7 1 60 477.629 9 ↓
Mid Mid (pH 6-8) 3.65 10.22 -13.88 1 7 0 59 476.621 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenyl-pyrrole-3-carboxamide N-[3-[4-(2,4-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 213 0.28 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 349 0.27 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 23 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 213 0.28 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 349 0.27 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 23 0.32 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 213 0.28 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 349 0.27 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 23 0.32 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) 5.11 14.53 -47.4 2 5 1 42 486.467 7 ↓
Mid Mid (pH 6-8) 5.11 12.3 -10.31 1 5 0 41 485.459 7 ↓

Parameters Provided:

ring.id = 188542
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 = 188542 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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