UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1842844
1842844

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Popular Name: INN INN

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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) 2.30 -2.48 -41.7 3 3 1 46 248.346 6 ↓

Analogs

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Popular Name: [[(1S)-1,3-dimethyl-1H-inden-2-yl]methyleneamino]urea [[(1S)-1,3-dimethyl-1H-inden-2-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) 1.70 4.47 -8.51 3 4 0 67 229.283 2 ↓

Analogs

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Popular Name: [[(1R)-1,3-dimethyl-1H-inden-2-yl]methyleneamino]urea [[(1R)-1,3-dimethyl-1H-inden-2-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) 1.70 4.37 -8.52 3 4 0 67 229.283 2 ↓

Analogs

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Popular Name: [(1S)-5-fluoro-1H-inden-1-yl]methanamine [(1S)-5-fluoro-1H-inden-1-yl]met…

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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) 1.21 4.32 -53.79 3 1 1 28 164.203 1 ↓

Analogs

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Popular Name: [(1R)-7-fluoro-1H-inden-1-yl]methanamine [(1R)-7-fluoro-1H-inden-1-yl]met…

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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) 1.19 4.29 -45.96 3 1 1 28 164.203 1 ↓

Analogs

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Popular Name: 2-[(1S)-1H-inden-1-yl]acetic 2-[(1S)-1H-inden-1-yl]acetic

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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) -0.01 7.5 -45.74 0 2 -1 40 173.191 2 ↓
Lo Low (pH 4.5-6) -0.01 5.52 -6.01 1 2 0 37 174.199 2 ↓

Analogs

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Popular Name: 2-[(1R)-1H-inden-1-yl]acetic 2-[(1R)-1H-inden-1-yl]acetic

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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) -0.01 7.5 -45.74 0 2 -1 40 173.191 2 ↓
Lo Low (pH 4.5-6) -0.01 5.52 -6.01 1 2 0 37 174.199 2 ↓

Analogs

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Popular Name: 2-[(1S)-5-tert-butyl-1H-inden-1-yl]acetic 2-[(1S)-5-tert-butyl-1H-inden-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) 1.67 9.82 -45.13 0 2 -1 40 229.299 3 ↓
Lo Low (pH 4.5-6) 1.67 7.84 -5.65 1 2 0 37 230.307 3 ↓

Analogs

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Popular Name: 2-[(1R)-5-tert-butyl-1H-inden-1-yl]acetic 2-[(1R)-5-tert-butyl-1H-inden-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) 1.67 9.82 -45.2 0 2 -1 40 229.299 3 ↓
Lo Low (pH 4.5-6) 1.67 7.84 -5.64 1 2 0 37 230.307 3 ↓

Analogs

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Popular Name: 4-(3,5-diisopropylphenyl)-2-isopropyl-1H-indene 4-(3,5-diisopropylphenyl)-2-isop…

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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) 8.21 15.7 -3.79 0 0 0 0 318.504 4 ↓

Analogs

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Popular Name: (1S)-3-ethyl-6-hydroxy-2-(4-hydroxyphenyl)-1H-indene-1-carboxylic (1S)-3-ethyl-6-hydroxy-2-(4-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 158 0.43 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 158 0.43 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 52 0.46 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 158 0.43 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 52 0.46 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) 2.43 5.16 -54.48 2 4 -1 81 295.314 3 ↓

Analogs

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Popular Name: (1R)-3-ethyl-6-hydroxy-2-(4-hydroxyphenyl)-1H-indene-1-carboxylic (1R)-3-ethyl-6-hydroxy-2-(4-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 158 0.43 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 158 0.43 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 52 0.46 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 158 0.43 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 52 0.46 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) 2.43 5.18 -55.27 2 4 -1 81 295.314 3 ↓

Analogs

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Popular Name: (1S)-3-ethyl-6-hydroxy-2-(4-hydroxyphenyl)-N-[4-[2-(1-piperidyl)ethoxy]phenyl]-1H-indene-1-carboxami (1S)-3-ethyl-6-hydroxy-2-(4-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 100 0.26 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 184 0.25 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 147 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 100 0.26 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 100 0.26 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 184 0.25 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 147 0.26 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) 4.98 11.12 -44.15 4 6 1 83 499.631 8 ↓

Analogs

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Popular Name: (1R)-3-ethyl-6-hydroxy-2-(4-hydroxyphenyl)-N-[4-[2-(1-piperidyl)ethoxy]phenyl]-1H-indene-1-carboxami (1R)-3-ethyl-6-hydroxy-2-(4-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 100 0.26 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 184 0.25 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 147 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 100 0.26 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 100 0.26 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 184 0.25 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 147 0.26 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) 4.98 11.04 -42.48 4 6 1 83 499.631 8 ↓

Analogs

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Popular Name: (1S)-N-[4-(2-dimethylaminoethoxy)phenyl]-3-ethyl-6-hydroxy-2-(4-hydroxyphenyl)-1H-indene-1-carboxami (1S)-N-[4-(2-dimethylaminoethoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 152 0.28 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 512 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 152 0.28 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 512 0.26 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 152 0.28 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 512 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) 4.07 9.24 -44.79 4 6 1 83 459.566 8 ↓

Analogs

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Popular Name: (1R)-N-[4-(2-dimethylaminoethoxy)phenyl]-3-ethyl-6-hydroxy-2-(4-hydroxyphenyl)-1H-indene-1-carboxami (1R)-N-[4-(2-dimethylaminoethoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 152 0.28 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 512 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 152 0.28 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 512 0.26 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 152 0.28 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 512 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) 4.07 9.08 -43.92 4 6 1 83 459.566 8 ↓

Analogs

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Popular Name: 2-(4-hydroxyphenyl)-1-phenyl-3H-inden-5-ol 2-(4-hydroxyphenyl)-1-phenyl-3H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 4.3 0.51 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 54 0.44 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 4.3 0.51 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 54 0.44 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) 4.11 7.99 -7.52 2 2 0 40 300.357 2 ↓

Analogs

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Popular Name: DNC005795 DNC005795

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.47 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 7 0.48 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 7 0.48 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 8.5 0.47 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.3 0.52 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) 3.63 5.14 -9 3 3 0 61 316.356 2 ↓

Analogs

31554569
31554569
1546358
1546358

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Popular Name: 2-(4-hydroxyphenyl)-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3H-inden-5-ol 2-(4-hydroxyphenyl)-1-[4-[2-(1-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.38 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1.7 0.38 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.19 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) 5.10 11.64 -38.59 3 4 1 54 428.552 6 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-3H-inden-5-ol 1-(4-fluorophenyl)-2-(4-hydroxyp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.47 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 3.9 0.49 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 10 0.47 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 3.9 0.49 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 10 0.47 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 2.8 0.50 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) 4.27 8.05 -7.65 2 2 0 40 318.347 2 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-2-(4-hydroxyphenyl)-3H-inden-5-ol 1-(4-chlorophenyl)-2-(4-hydroxyp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 17 0.45 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 24 0.44 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 17 0.45 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 17 0.45 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 24 0.44 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.49 0.54 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) 4.79 8.51 -7.2 2 2 0 40 334.802 2 ↓

Analogs

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Popular Name: DNC005796 DNC005796

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 17 0.45 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 17 0.45 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 17 0.45 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.3 0.52 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) 4.56 8.66 -7.54 2 2 0 40 314.384 2 ↓

Analogs

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Popular Name: 2-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]-3H-inden-5-ol 2-(4-hydroxyphenyl)-1-[4-(triflu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 15 0.41 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.45 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 15 0.41 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 15 0.41 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2.1 0.45 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.91 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) 5.01 8.99 -7.74 2 2 0 40 368.354 3 ↓

Analogs

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Popular Name: 1-(4-aminophenyl)-2-(4-hydroxyphenyl)-3H-inden-5-ol 1-(4-aminophenyl)-2-(4-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.53 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 6.7 0.48 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 6.7 0.48 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.67 0.54 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 2.2 0.51 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) 3.19 5.87 -8.12 4 3 0 66 315.372 2 ↓

Analogs

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Popular Name: 4-[5-hydroxy-2-(4-hydroxyphenyl)-3H-inden-1-yl]benzoic 4-[5-hydroxy-2-(4-hydroxyphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 421 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 421 0.34 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) 4.02 7.58 -56.51 2 4 -1 81 343.358 3 ↓

Analogs

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Popular Name: 1-[4-(bromomethyl)phenyl]-2-(4-hydroxyphenyl)-3H-inden-5-ol 1-[4-(bromomethyl)phenyl]-2-(4-h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 109 0.39 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 59 0.40 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 109 0.39 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 109 0.39 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 59 0.40 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 15 0.44 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) 4.82 9.38 -7.86 2 2 0 40 393.28 3 ↓

Analogs

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Popular Name: 4-[5-hydroxy-2-(4-hydroxyphenyl)-3H-inden-1-yl]benzamide 4-[5-hydroxy-2-(4-hydroxyphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.45 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 4.2 0.45 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.46 0.50 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) 2.93 4.76 -13.17 4 4 0 84 343.382 3 ↓

Analogs

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Popular Name: 1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3H-inden-1-yl]phenyl]ethanone 1-[4-[5-hydroxy-2-(4-hydroxyphen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.44 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 7.3 0.44 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 3.8 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) 4.01 8.36 -10.97 2 3 0 58 342.394 3 ↓

Analogs

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Popular Name: DNC006341 DNC006341

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2391 0.52 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.74 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.74 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 2391 0.52 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.74 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) 2.58 8.26 -5.08 0 1 0 13 193.249 1 ↓
Lo Low (pH 4.5-6) 2.58 8.54 -35.39 1 1 1 14 194.257 1 ↓

Analogs

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Popular Name: DNC006351 DNC006351

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5684 0.43 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5700 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 4 0.69 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 5684 0.43 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 4 0.69 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 5700 0.43 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) 2.61 7.56 -6.6 0 2 0 22 223.275 2 ↓
Lo Low (pH 4.5-6) 2.61 7.84 -37.87 1 2 1 23 224.283 2 ↓

Analogs

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Popular Name: 1-(1H-inden-2-yl)imidazole 1-(1H-inden-2-yl)imidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 448 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 448 0.63 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 448 0.63 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) 1.89 9.09 -5.99 0 2 0 18 182.226 1 ↓
Mid Mid (pH 6-8) 1.89 9.59 -32.89 1 2 1 19 183.234 1 ↓

Analogs

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Popular Name: 1-(3H-inden-1-ylamino)-3-[[(2R)-tetrahydrofuran-2-yl]methyl]thiourea 1-(3H-inden-1-ylamino)-3-[[(2R)-…

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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) 2.26 -5.49 -9.86 3 4 0 45 289.404 6 ↓

Analogs

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Popular Name: 5-Fluoro-1h-indene 5-Fluoro-1h-indene

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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) 2.62 6.35 -4.09 0 0 0 0 134.153 0 ↓
Mid Mid (pH 6-8) 2.62 6.35 -3.51 0 0 0 0 134.153 0 ↓

Analogs

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Popular Name: 4,6-difluoro-1H-indene 4,6-difluoro-1H-indene

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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) 2.71 6.43 -4.28 0 0 0 0 152.143 0 ↓
Mid Mid (pH 6-8) 2.71 6.43 -3.24 0 0 0 0 152.143 0 ↓

Analogs

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Popular Name: (2S)-5-chloro-1-oxo-indane-2-carboxylic (2S)-5-chloro-1-oxo-indane-2-car…

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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) 2.75 4.2 -46.52 1 3 -1 60 209.608 1 ↓
Mid Mid (pH 6-8) 2.75 4.69 -137.54 0 3 -2 63 208.6 1 ↓
Lo Low (pH 4.5-6) 2.75 4.1 -46.88 1 3 -1 60 209.608 1 ↓

Analogs

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Popular Name: 7-(1H-inden-2-yl)-4-(3-pyridylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine 7-(1H-inden-2-yl)-4-(3-pyridylme…

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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) 3.62 10.68 -7.25 0 3 0 25 354.453 3 ↓

Analogs

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Popular Name: 7-(1H-inden-2-yl)-4-[(6-methyl-2-pyridyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine 7-(1H-inden-2-yl)-4-[(6-methyl-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) 3.74 11.75 -7.4 0 3 0 25 368.48 3 ↓
Mid Mid (pH 6-8) 3.74 12.04 -33.2 1 3 1 27 369.488 3 ↓

Analogs

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Popular Name: (E)-1-phenyl-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one (E)-1-phenyl-3-(2-pyrrolidin-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) 4.37 12.91 -9.43 0 2 0 20 315.416 4 ↓

Analogs

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Popular Name: (E)-1-(p-tolyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one (E)-1-(p-tolyl)-3-(2-pyrrolidin-…

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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) 4.82 13.58 -9.34 0 2 0 20 329.443 4 ↓
Mid Mid (pH 6-8) 4.82 13.47 -10.15 0 2 0 20 329.443 4 ↓

Analogs

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Popular Name: (E)-1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one (E)-1-(4-chlorophenyl)-3-(2-pyrr…

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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) 5.05 13.43 -8.11 0 2 0 20 349.861 4 ↓
Mid Mid (pH 6-8) 5.05 13.32 -9.01 0 2 0 20 349.861 4 ↓

Analogs

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Popular Name: (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one (E)-1-(4-bromophenyl)-3-(2-pyrro…

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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) 5.18 13.54 -7.97 0 2 0 20 394.312 4 ↓

Analogs

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Popular Name: BRD-K04048095-001-01-4 BRD-K04048095-001-01-4

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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) 2.46 6.45 -5.41 0 2 0 12 201.269 1 ↓

Analogs

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Popular Name: (E)-1-(m-tolyl)-3-[2-(1-piperidyl)-3H-inden-1-yl]prop-2-en-1-one (E)-1-(m-tolyl)-3-[2-(1-piperidy…

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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) 5.30 14.7 -8.63 0 2 0 20 343.47 4 ↓

Analogs

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Popular Name: (E)-1-(4-chlorophenyl)-3-[2-(1-piperidyl)-3H-inden-1-yl]prop-2-en-1-one (E)-1-(4-chlorophenyl)-3-[2-(1-p…

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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) 5.55 14.51 -6.95 0 2 0 20 363.888 4 ↓

Analogs

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Popular Name: (E)-1-(4-bromophenyl)-3-[2-(1-piperidyl)-3H-inden-1-yl]prop-2-en-1-one (E)-1-(4-bromophenyl)-3-[2-(1-pi…

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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) 5.68 14.6 -6.87 0 2 0 20 408.339 4 ↓

Analogs

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Popular Name: (E)-3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-phenyl-prop-2-en-1-one (E)-3-[2-(azepan-1-yl)-3H-inden-…

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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 14.86 -8.12 0 2 0 20 343.47 4 ↓

Analogs

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Popular Name: (E)-3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(p-tolyl)prop-2-en-1-one (E)-3-[2-(azepan-1-yl)-3H-inden-…

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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) 5.83 15.54 -8.13 0 2 0 20 357.497 4 ↓

Analogs

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Popular Name: (E)-3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(4-chlorophenyl)prop-2-en-1-one (E)-3-[2-(azepan-1-yl)-3H-inden-…

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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) 6.06 15.33 -6.73 0 2 0 20 377.915 4 ↓

Analogs

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Popular Name: 1-(1H-inden-2-yl)piperidine 1-(1H-inden-2-yl)piperidine

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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) 3.52 8.86 -4.24 0 1 0 3 199.297 1 ↓

Analogs

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Popular Name: 1-(1H-inden-2-yl)azepane 1-(1H-inden-2-yl)azepane

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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) 4.03 9.8 -4.02 0 1 0 3 213.324 1 ↓

Parameters Provided:

ring.id = 279
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 = 279 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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