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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-pyridylmethyl)-1,2,3,4-tetrahydrocyclopenta[b]indole-5-carboxamide N-(2-pyridylmethyl)-1,2,3,4-tetr…

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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) 2.19 6.86 -11.68 2 4 0 58 291.354 3 ↓
Lo Low (pH 4.5-6) 2.19 7.13 -40.83 3 4 1 59 292.362 3 ↓

Analogs

40861761
40861761

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 56 0.34 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 62 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 62 0.34 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 160 0.32 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 1070 0.28 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 160 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) 4.30 8.29 -13.16 1 6 0 85 451.903 6 ↓

Analogs

40848094
40848094

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 360 0.31 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 49 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 49 0.35 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 26 0.37 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 1350 0.28 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 26 0.37 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) 4.41 9.05 -13.56 1 5 0 76 439.867 5 ↓

Analogs

40848226
40848226

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.36 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 850 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 100 0.34 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 150 0.33 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 100 0.34 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 150 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) 5.05 9.61 -12.88 1 5 0 76 500.773 5 ↓

Analogs

40863096
40863096

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(R)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoro-methyl]-5-cy 2-[(R)-benzenesulfonyl-[(2R)-7-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 92 0.31 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 290 0.29 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 83 0.31 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 290 0.29 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 83 0.31 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) 3.41 6.44 -12.74 1 6 0 89 471.941 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(R)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoro-methyl]-N,N- 5-[(R)-benzenesulfonyl-[(2R)-7-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 76 0.31 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 300 0.29 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 150 0.30 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 300 0.29 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 150 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) 3.73 5.62 -13.92 1 7 0 92 474.945 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(R)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoro-methyl]-N,N- 5-[(R)-benzenesulfonyl-[(2R)-7-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.35 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 29 0.33 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 120 0.30 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 29 0.33 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 120 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) 4.42 9.57 -13.03 1 7 0 92 474.945 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.37 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 480 0.32 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 43 0.37 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 480 0.32 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 43 0.37 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) 4.27 8.99 -12.77 1 5 0 76 421.877 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.30 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 840 0.29 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 190 0.32 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 1210 0.29 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 190 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) 4.92 9.51 -12.97 1 5 0 76 456.322 5 ↓

Analogs

40848878
40848878

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(R)-benzenesulfonyl-[(2S)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoro-methyl]-1,3, 2-[(R)-benzenesulfonyl-[(2S)-7-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 490 0.30 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 770 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 770 0.30 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 170 0.33 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 2300 0.27 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 170 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) 3.51 4.09 -14.59 1 6 0 89 431.876 4 ↓

Analogs

40848547
40848547

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(benzenesulfonyl)-2-[(2S)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-N,N-di (2R)-2-(benzenesulfonyl)-2-[(2S)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 170 0.33 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1790 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H2_HUMAN P55055 LXR-beta, Human 110 0.34 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 1090 0.29 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 110 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) 3.32 7.99 -12.43 1 5 0 70 434.92 4 ↓

Analogs

40863098
40863098

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 350 0.32 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H2_HUMAN P55055 LXR-beta, Human 250 0.33 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 1100 0.30 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 250 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) 4.36 9.76 -11.93 1 5 0 76 417.914 5 ↓

Analogs

40848333
40848333

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(benzenesulfonyl)-2-[(2S)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-N-meth (2R)-2-(benzenesulfonyl)-2-[(2S)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.32 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H2_HUMAN P55055 LXR-beta, Human 400 0.32 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 1550 0.29 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 3870 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) 3.51 6.61 -15.03 2 5 0 79 420.893 4 ↓
Hi High (pH 8-9.5) 3.70 5.72 -43.49 1 5 -1 85 419.885 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indole-3-carboxamide (3R)-7-chloro-1,2,3,4-tetrahydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SIRT1-1-E NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 409 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SIRT1_HUMAN Q96EB6 NAD-dependent Deacetylase Sirtuin 1, Human 409 0.56 Binding ≤ 1μM
SIRT1_HUMAN Q96EB6 NAD-dependent Deacetylase Sirtuin 1, Human 409 0.56 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) 1.99 3.49 -11.26 3 3 0 59 234.686 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indole-3-carboxamide (3S)-7-chloro-1,2,3,4-tetrahydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SIRT1-1-E NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 409 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SIRT1_HUMAN Q96EB6 NAD-dependent Deacetylase Sirtuin 1, Human 409 0.56 Binding ≤ 1μM
SIRT1_HUMAN Q96EB6 NAD-dependent Deacetylase Sirtuin 1, Human 409 0.56 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) 1.99 3.54 -12.4 3 3 0 59 234.686 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,2,3,4-tetrahydrocyclopenta[b]indole-3-carboxamide (3R)-1,2,3,4-tetrahydrocyclopent…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SIRT1-1-E NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2670 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SIRT1_HUMAN Q96EB6 NAD-dependent Deacetylase Sirtuin 1, Human 2670 0.52 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) 1.34 2.98 -12.19 3 3 0 59 200.241 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,2,3,4-tetrahydrocyclopenta[b]indole-3-carboxamide (3S)-1,2,3,4-tetrahydrocyclopent…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SIRT1-1-E NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2670 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SIRT1_HUMAN Q96EB6 NAD-dependent Deacetylase Sirtuin 1, Human 2670 0.52 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) 1.34 3.02 -13.19 3 3 0 59 200.241 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5,7-dichloro-3-(trifluoromethyl)-2,4-dihydro-1H-cyclopenta[b]indol-3-ol (3S)-5,7-dichloro-3-(trifluorome…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 13 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 13 0.58 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 13 0.58 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) 4.22 4.98 -6.03 2 2 0 36 310.102 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-5,7-dichloro-3-(trifluoromethyl)-2,4-dihydro-1H-cyclopenta[b]indol-3-ol (3R)-5,7-dichloro-3-(trifluorome…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 13 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 13 0.58 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 13 0.58 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) 4.22 4.98 -6.05 2 2 0 36 310.102 1 ↓

Parameters Provided:

ring.id = 75150
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 = 75150 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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