UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2-methyl-3-phenyl-1H-indol-7-yl)acetic 2-(2-methyl-3-phenyl-1H-indol-7-…

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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) 3.48 10.11 -48.87 1 3 -1 56 264.304 3 ↓

Analogs

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Popular Name: 2-(bromomethyl)-1-methyl-5-nitro-3-phenyl-indole 2-(bromomethyl)-1-methyl-5-nitro…

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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) 4.83 11.71 -9.57 0 4 0 51 345.196 3 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 4.45 8.86 -13.9 4 7 0 112 499.579 10 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 4.45 8.23 -13.52 4 7 0 112 499.579 10 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 4.45 7.26 -13.76 4 7 0 112 499.579 10 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 4.45 8.58 -13.59 4 7 0 112 499.579 10 ↓

Analogs

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Popular Name: 3-bromo-N-(3-phenylindol-1-yl)propanamide 3-bromo-N-(3-phenylindol-1-yl)pr…

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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) 4.04 10.14 -10.22 1 3 0 34 343.224 4 ↓

Analogs

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Popular Name: N,N-dimethyl-3-phenyl-indol-1-amine N,N-dimethyl-3-phenyl-indol-1-amine

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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) 3.96 9.58 -5.61 0 2 0 8 236.318 2 ↓

Analogs

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Popular Name: N-methyl-N-(3-phenylindol-1-yl)acetamide N-methyl-N-(3-phenylindol-1-yl)a…

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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) 3.32 10.53 -14.11 0 3 0 25 264.328 2 ↓

Analogs

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Popular Name: 5-bromo-3-phenyl-1H-indole 5-bromo-3-phenyl-1H-indole

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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) 4.67 8.87 -5.99 1 1 0 16 272.145 1 ↓

Analogs

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Popular Name: 3-(dimethylamino)-1-(3-phenylindol-1-yl)propan-1-one 3-(dimethylamino)-1-(3-phenylind…

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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) 4.13 11.94 -47.23 1 3 1 26 293.39 4 ↓
Mid Mid (pH 6-8) 4.13 9.45 -9.02 0 3 0 25 292.382 4 ↓

Analogs

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Popular Name: trimethyl-[3-[(3-phenylindol-1-yl)amino]propyl]ammonium trimethyl-[3-[(3-phenylindol-1-y…

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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) 0.03 13.24 -39.06 1 3 1 17 308.449 6 ↓

Analogs

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Popular Name: 5-Chloro-3-phenyl-1H-indole 5-Chloro-3-phenyl-1H-indole

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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) 4.54 8.77 -6.12 1 1 0 16 227.694 1 ↓

Analogs

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Popular Name: 5-methyl-3-phenyl-1H-indole 5-methyl-3-phenyl-1H-indole

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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) 4.31 8.92 -6.1 1 1 0 16 207.276 1 ↓

Analogs

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Popular Name: 3-(dimethylamino)-N-(3-phenylindol-1-yl)propanamide 3-(dimethylamino)-N-(3-phenylind…

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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) 3.33 10.68 -47.51 2 4 1 38 308.405 5 ↓
Hi High (pH 8-9.5) 3.33 8.21 -10.56 1 4 0 37 307.397 5 ↓

Analogs

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Popular Name: 3-phenylindol-1-amine 3-phenylindol-1-amine

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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) 3.34 8.01 -5.71 2 2 0 31 208.264 1 ↓

Analogs

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Popular Name: 3-phenyl-1-(sulfonylamino)indole 3-phenyl-1-(sulfonylamino)indole

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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) 3.17 5.41 -31.02 0 4 0 51 270.313 2 ↓

Analogs

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Popular Name: (2S)-2-(2-amino-3-phenyl-indol-1-yl)-N,N,N',N'-tetraethyl-butane-1,4-diamine (2S)-2-(2-amino-3-phenyl-indol-1…

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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) 5.38 15.26 -110.72 4 4 2 40 408.634 11 ↓
Mid Mid (pH 6-8) 5.38 13.18 -44.6 3 4 1 39 407.626 11 ↓

Analogs

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Popular Name: (2R)-2-(2-amino-3-phenyl-indol-1-yl)-N,N,N',N'-tetraethyl-butane-1,4-diamine (2R)-2-(2-amino-3-phenyl-indol-1…

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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) 5.38 15.25 -108.81 4 4 2 40 408.634 11 ↓
Mid Mid (pH 6-8) 5.38 13.19 -44.96 3 4 1 39 407.626 11 ↓

Analogs

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Popular Name: 5-chloro-3-(4-chlorophenyl)-1H-indole 5-chloro-3-(4-chlorophenyl)-1H-i…

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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) 5.21 9.29 -5.94 1 1 0 16 262.139 1 ↓

Analogs

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Popular Name: 3-(2-chlorophenyl)-1,5,7-trimethyl-indole-2-carboxylic 3-(2-chlorophenyl)-1,5,7-trimeth…

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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) 5.19 11.69 -50.93 0 3 -1 45 312.776 2 ↓

Analogs

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Popular Name: 5-chloro-3-phenyl-2-(trifluoromethyl)-1H-indole 5-chloro-3-phenyl-2-(trifluorome…

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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) 5.67 2.43 -4.51 1 1 0 15 295.691 2 ↓

Analogs

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Popular Name: 1-(2,2-dibutoxyethyl)-5-nitro-2-methyl-3-phenyl-1H-indole 1-(2,2-dibutoxyethyl)-5-nitro-2-…

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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) 6.93 2.53 -8.44 0 6 0 69 424.541 12 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.61 6.23 -10.1 2 4 0 62 281.311 4 ↓

Analogs

32002640
32002640

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Popular Name: 2-(hydroxymethyl)-3-phenyl-1H-indole-5-carbonitrile 2-(hydroxymethyl)-3-phenyl-1H-in…

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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) 3.19 5.99 -8.2 2 3 0 60 248.285 2 ↓

Analogs

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Popular Name: N-[3-(4-cyano-3-fluoro-phenyl)-1-isopropyl-indol-6-yl]methanesulfonamide N-[3-(4-cyano-3-fluoro-phenyl)-1…

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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 648 0.33 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 523 0.34 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 849 0.33 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8150 0.27 Functional ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 648 0.33 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 523 0.34 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 849 0.33 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.214 0.52 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 648 0.33 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 523 0.34 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 849 0.33 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.214 0.52 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 8150 0.27 Functional ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 2.29 0.47 Functional ≤ 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) 3.75 8.53 -45.67 0 5 -1 77 370.429 4 ↓
Mid Mid (pH 6-8) 3.75 8.37 -16.2 1 5 0 75 371.437 4 ↓

Analogs

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Popular Name: N-[3-(4-cyanophenyl)-1-[(1S)-1-methylpropyl]indol-6-yl]methanesulfonamide N-[3-(4-cyanophenyl)-1-[(1S)-1-m…

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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 1740 0.31 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1860 0.31 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9800 0.27 Functional ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.32 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.32 0.51 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1740 0.31 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1860 0.31 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.32 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.32 0.51 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 9800 0.27 Functional ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 3.89 0.45 Functional ≤ 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) 4.16 9.14 -47.32 0 5 -1 77 366.466 5 ↓
Mid Mid (pH 6-8) 4.16 8.98 -15.26 1 5 0 75 367.474 5 ↓

Analogs

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Popular Name: N-[3-(4-cyanophenyl)-1-[(1R)-1-methylpropyl]indol-6-yl]methanesulfonamide N-[3-(4-cyanophenyl)-1-[(1R)-1-m…

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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 2550 0.30 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 780 0.33 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1440 0.31 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 780 0.33 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.834 0.49 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2550 0.30 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 780 0.33 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1440 0.31 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.834 0.49 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 9.92 0.43 Functional ≤ 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) 4.16 9.14 -47.34 0 5 -1 77 366.466 5 ↓
Mid Mid (pH 6-8) 4.16 8.98 -15.27 1 5 0 75 367.474 5 ↓

Analogs

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Popular Name: N-[3-(4-cyanophenyl)-1-ethyl-indol-6-yl]methanesulfonamide N-[3-(4-cyanophenyl)-1-ethyl-ind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 2590 0.33 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 927 0.35 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1770 0.34 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 927 0.35 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 4.23 0.49 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2590 0.33 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 927 0.35 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1770 0.34 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 4.23 0.49 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 12.6 0.46 Functional ≤ 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) 3.29 8.02 -47.67 0 5 -1 77 338.412 4 ↓
Mid Mid (pH 6-8) 3.29 7.86 -16.21 1 5 0 75 339.42 4 ↓

Analogs

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Popular Name: N-[3-(4-cyanophenyl)-1-isopropyl-indol-6-yl]methanesulfonamide N-[3-(4-cyanophenyl)-1-isopropyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1530 0.33 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1490 0.33 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.795 0.51 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1530 0.33 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1490 0.33 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.795 0.51 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 6.81 0.46 Functional ≤ 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 8.49 -47.36 0 5 -1 77 352.439 4 ↓
Mid Mid (pH 6-8) 3.65 8.34 -15.56 1 5 0 75 353.447 4 ↓

Analogs

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Popular Name: 2-[3-(7-methyl-1H-indol-3-yl)phenyl]ethanamine 2-[3-(7-methyl-1H-indol-3-yl)phe…

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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) 3.24 7.7 -49.1 4 2 1 43 251.353 3 ↓

Analogs

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Popular Name: 2-chloro-5-(7-methyl-1H-indol-3-yl)benzamide 2-chloro-5-(7-methyl-1H-indol-3-…

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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) 3.71 6.19 -11.89 3 3 0 59 284.746 2 ↓

Analogs

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Popular Name: 2-fluoro-4-(7-methyl-1H-indol-3-yl)phenol 2-fluoro-4-(7-methyl-1H-indol-3-…

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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) 4.16 6.11 -7.52 2 2 0 36 241.265 1 ↓
Hi High (pH 8-9.5) 4.16 6.88 -49.63 1 2 -1 39 240.257 1 ↓

Analogs

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Popular Name: 2-[2-(5-methyl-1H-indol-3-yl)phenyl]ethanamine 2-[2-(5-methyl-1H-indol-3-yl)phe…

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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) 3.24 7.42 -42.31 4 2 1 43 251.353 3 ↓

Analogs

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Popular Name: 3-hydroxy-5-(5-methyl-1H-indol-3-yl)benzoic 3-hydroxy-5-(5-methyl-1H-indol-3…

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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) 3.67 6.61 -52.22 2 4 -1 76 266.276 2 ↓

Parameters Provided:

ring.id = 5477
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 = 5477 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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