UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,3-diketo-1-(4-phenylbenzyl)indoline-5-carboxamide 2,3-diketo-1-(4-phenylbenzyl)ind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 48 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 48 0.38 Binding ≤ 1μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 48 0.38 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) 3.08 8.08 -22.69 2 5 0 82 356.381 4 ↓

Analogs

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Popular Name: 1-[(4-phenylphenyl)methyl]-5-(3,3,3-trifluoropropoxy)indoline-2,3-dione 1-[(4-phenylphenyl)methyl]-5-(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) 5.52 12.71 -14.92 0 4 0 48 425.406 7 ↓

Analogs

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Popular Name: 5-butoxy-1-[(4-phenylphenyl)methyl]indoline-2,3-dione 5-butoxy-1-[(4-phenylphenyl)meth…

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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) 5.76 13.1 -14.16 0 4 0 48 385.463 7 ↓

Analogs

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Popular Name: 1-[(2-fluoro-4-phenyl-phenyl)methyl]-5-(trifluoromethoxy)indoline-2,3-dione 1-[(2-fluoro-4-phenyl-phenyl)met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 5900 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 5900 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) 5.33 11.12 -15.56 0 4 0 48 415.342 5 ↓

Analogs

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Popular Name: 5-ethoxy-1-[(4-phenylphenyl)methyl]indoline-2,3-dione 5-ethoxy-1-[(4-phenylphenyl)meth…

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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) 4.70 11.51 -14.38 0 4 0 48 357.409 5 ↓

Analogs

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Popular Name: 5-isobutoxy-1-[(4-phenylphenyl)methyl]indoline-2,3-dione 5-isobutoxy-1-[(4-phenylphenyl)m…

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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) 5.44 13.01 -14.06 0 4 0 48 385.463 6 ↓

Analogs

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Popular Name: 5-methoxy-1-[(4-phenylphenyl)methyl]indoline-2,3-dione 5-methoxy-1-[(4-phenylphenyl)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) 4.32 10.6 -14.59 0 4 0 48 343.382 4 ↓

Analogs

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Popular Name: 2-[2,3-dioxo-1-[(4-phenylphenyl)methyl]indolin-5-yl]oxyacetic 2-[2,3-dioxo-1-[(4-phenylphenyl)…

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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) 3.57 12.13 -51.43 0 6 -1 88 386.383 6 ↓

Analogs

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Popular Name: 1-[(4-phenylphenyl)methyl]-5-propoxy-indoline-2,3-dione 1-[(4-phenylphenyl)methyl]-5-pro…

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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) 5.20 12.31 -14.07 0 4 0 48 371.436 6 ↓

Analogs

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Popular Name: 5-(2-dimethylaminoethyloxy)-1-[(4-phenylphenyl)methyl]indoline-2,3-dione 5-(2-dimethylaminoethyloxy)-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) 4.35 12.97 -53.27 1 5 1 53 401.486 7 ↓
Hi High (pH 8-9.5) 4.35 10.5 -15.41 0 5 0 52 400.478 7 ↓

Analogs

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Popular Name: 1-[(2,6-difluoro-4-phenyl-phenyl)methyl]-5-(trifluoromethoxy)indoline-2,3-dione 1-[(2,6-difluoro-4-phenyl-phenyl…

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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) 5.42 10.98 -9.08 0 4 0 48 433.332 5 ↓

Parameters Provided:

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