UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: chloro-(3-methylbut-2-enyl)-dioxo-BLAHone chloro-(3-methylbut-2-enyl)-diox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 300 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 300 0.40 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) 3.03 6 -14.03 1 5 0 68 350.827 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.72 7.11 -21.39 0 9 0 104 471.535 4 ↓

Analogs

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Popular Name: ethyl-(indoline-1-carbonyl)-dioxo-BLAHone ethyl-(indoline-1-carbonyl)-diox…

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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) 3.54 9.23 -21.61 0 6 0 75 432.501 2 ↓

Analogs

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Popular Name: ethyl-[4-(4-nitrophenyl)piperazine-1-carbonyl]-dioxo-BLAHone ethyl-[4-(4-nitrophenyl)piperazi…

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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) 2.92 9.02 -24.45 0 10 0 124 520.567 4 ↓

Analogs

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Popular Name: 3,4-dihydro-1H-isoquinoline-2-carbonyl-ethyl-dioxo-BLAHone 3,4-dihydro-1H-isoquinoline-2-ca…

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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) 2.77 9.55 -18.67 0 6 0 75 446.528 2 ↓

Analogs

5058581
5058581

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Popular Name: (4-benzylpiperazine-1-carbonyl)-ethyl-dioxo-BLAHone (4-benzylpiperazine-1-carbonyl)-…

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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) 2.67 8.45 -17.4 0 7 0 78 489.597 4 ↓
Mid Mid (pH 6-8) 2.67 10.79 -61.93 1 7 1 79 490.605 4 ↓

Analogs

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Popular Name: (4-benzylpiperidine-1-carbonyl)-ethyl-dioxo-BLAHone (4-benzylpiperidine-1-carbonyl)-…

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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) 3.95 11.57 -19.4 0 6 0 75 488.609 4 ↓

Analogs

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Popular Name: ethyl-dioxo-[4-(2-pyridyl)piperazine-1-carbonyl]BLAHone ethyl-dioxo-[4-(2-pyridyl)pipera…

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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) 2.06 8.06 -51.69 1 8 1 92 477.566 3 ↓
Mid Mid (pH 6-8) 2.06 7.79 -19.83 0 8 0 91 476.558 3 ↓

Analogs

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Popular Name: 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl-ethyl-dioxo-BLAHone 1,4-dioxa-8-azaspiro[4.5]decane-…

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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) 1.65 6.3 -18.3 0 8 0 93 456.52 2 ↓

Analogs

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Popular Name: [(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-ethyl-dioxo-BLAHone [(3S,5R)-3,5-dimethylpiperidine-…

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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) 3.00 8.6 -17.31 0 6 0 75 426.538 2 ↓

Analogs

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Popular Name: [(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-ethyl-dioxo-BLAHone [(3R,5R)-3,5-dimethylpiperidine-…

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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) 3.00 8.91 -16.88 0 6 0 75 426.538 2 ↓

Analogs

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Popular Name: [(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-ethyl-dioxo-BLAHone [(3S,5S)-3,5-dimethylpiperidine-…

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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) 3.00 8.85 -17.27 0 6 0 75 426.538 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.39 8.96 -18.76 0 8 0 101 470.547 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.39 8.99 -19.12 0 8 0 101 470.547 5 ↓

Analogs

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Popular Name: ethyl-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-dioxo-BLAHone ethyl-[4-(furan-2-carbonyl)piper…

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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) 1.56 7.27 -22.02 0 9 0 108 493.541 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.47 6.92 -23.78 1 9 0 113 485.562 5 ↓

Analogs

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Popular Name: N-(2,2-diethoxyethyl)-ethyl-trioxo-BLAHcarboxamide N-(2,2-diethoxyethyl)-ethyl-trio…

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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 5.61 -18.01 1 8 0 102 446.525 8 ↓

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-ethyl-trioxo-BLAHcarboxamide N-[(4-chlorophenyl)methyl]-ethyl…

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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) 3.68 8.12 -19.41 1 6 0 84 454.935 4 ↓

Analogs

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Popular Name: N-[2-(4-chlorophenyl)ethyl]-ethyl-trioxo-BLAHcarboxamide N-[2-(4-chlorophenyl)ethyl]-ethy…

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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) 4.08 8.91 -23.22 1 6 0 84 468.962 5 ↓

Analogs

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Popular Name: ethyl-trioxo-N-[(1S)-1-phenylethyl]BLAHcarboxamide ethyl-trioxo-N-[(1S)-1-phenyleth…

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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) 3.56 8.49 -19.83 1 6 0 84 434.517 4 ↓

Analogs

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Popular Name: ethyl-trioxo-N-[(1R)-1-phenylethyl]BLAHcarboxamide ethyl-trioxo-N-[(1R)-1-phenyleth…

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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) 3.56 8.48 -19.8 1 6 0 84 434.517 4 ↓

Analogs

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Popular Name: ethyl-N-(3-morpholinopropyl)-trioxo-BLAHcarboxamide ethyl-N-(3-morpholinopropyl)-tri…

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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) 1.75 3.9 -21.99 1 8 0 96 457.552 6 ↓
Mid Mid (pH 6-8) 1.75 6.23 -63.88 2 8 1 97 458.56 6 ↓

Analogs

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Popular Name: ethyl-trioxo-N-[2-(p-tolyl)ethyl]BLAHcarboxamide ethyl-trioxo-N-[2-(p-tolyl)ethyl…

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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) 3.85 9.06 -22.12 1 6 0 84 448.544 5 ↓

Analogs

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Popular Name: ethyl-trioxo-N-[(1R)-tetralin-1-yl]BLAHcarboxamide ethyl-trioxo-N-[(1R)-tetralin-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) 3.06 9.34 -21.16 1 6 0 84 460.555 3 ↓

Analogs

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Popular Name: ethyl-trioxo-N-[(1S)-tetralin-1-yl]BLAHcarboxamide ethyl-trioxo-N-[(1S)-tetralin-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) 3.06 9.32 -21.19 1 6 0 84 460.555 3 ↓

Analogs

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Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-ethyl-trioxo-BLAHcarboxamide N-[(1R,2S,3R)-2,3-dimethylcycloh…

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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) 3.99 9.09 -18.77 1 6 0 84 440.565 3 ↓

Analogs

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Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-ethyl-trioxo-BLAHcarboxamide N-[(1S,2S,3R)-2,3-dimethylcycloh…

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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) 3.99 8.65 -19.82 1 6 0 84 440.565 3 ↓

Analogs

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Popular Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-ethyl-trioxo-BLAHcarboxamide N-[(1R,2S,3S)-2,3-dimethylcycloh…

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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) 3.99 8.29 -19.45 1 6 0 84 440.565 3 ↓

Analogs

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Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-ethyl-trioxo-BLAHcarboxamide N-[(1S,2S,3S)-2,3-dimethylcycloh…

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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) 3.99 8.43 -19.78 1 6 0 84 440.565 3 ↓

Analogs

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Popular Name: ethyl-N-(3-isopropoxypropyl)-trioxo-BLAHcarboxamide ethyl-N-(3-isopropoxypropyl)-tri…

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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) 2.60 6.17 -20.23 1 7 0 93 430.526 7 ↓

Analogs

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Popular Name: N-[3-(azepan-1-yl)propyl]-ethyl-trioxo-BLAHcarboxamide N-[3-(azepan-1-yl)propyl]-ethyl-…

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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 9.01 -62.52 2 7 1 88 470.615 6 ↓

Analogs

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Popular Name: N-[2-(azepan-1-yl)ethyl]-ethyl-trioxo-BLAHcarboxamide N-[2-(azepan-1-yl)ethyl]-ethyl-t…

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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) 3.04 8.23 -61.6 2 7 1 88 456.588 5 ↓

Analogs

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Popular Name: ethyl-trioxo-N-(2-pyrrolidin-1-ylethyl)BLAHcarboxamide ethyl-trioxo-N-(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) 2.03 7 -60.26 2 7 1 88 428.534 5 ↓
Hi High (pH 8-9.5) 2.03 4.47 -20.47 1 7 0 87 427.526 5 ↓

Analogs

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Popular Name: ethyl-N-[2-[(2S)-2-methyl-1-piperidyl]ethyl]-trioxo-BLAHcarboxamide ethyl-N-[2-[(2S)-2-methyl-1-pipe…

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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) 2.87 8.32 -58.13 2 7 1 88 456.588 5 ↓
Hi High (pH 8-9.5) 2.87 6.1 -20.39 1 7 0 87 455.58 5 ↓

Analogs

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Popular Name: ethyl-N-[2-[(2R)-2-methyl-1-piperidyl]ethyl]-trioxo-BLAHcarboxamide ethyl-N-[2-[(2R)-2-methyl-1-pipe…

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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) 2.87 8.06 -60.53 2 7 1 88 456.588 5 ↓
Hi High (pH 8-9.5) 2.87 5.8 -20.71 1 7 0 87 455.58 5 ↓

Analogs

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Popular Name: ethyl-N-[3-[(3R)-3-methyl-1-piperidyl]propyl]-trioxo-BLAHcarboxamide ethyl-N-[3-[(3R)-3-methyl-1-pipe…

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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) 3.05 9.13 -61.15 2 7 1 88 470.615 6 ↓

Analogs

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Popular Name: ethyl-N-[3-[(3S)-3-methyl-1-piperidyl]propyl]-trioxo-BLAHcarboxamide ethyl-N-[3-[(3S)-3-methyl-1-pipe…

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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) 3.05 9.24 -60.94 2 7 1 88 470.615 6 ↓

Analogs

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Popular Name: N-(2,2-dimethoxyethyl)-N-methyl-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-(2,2-dimethoxyethyl)-N-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) 2.77 9.73 -21.06 0 8 0 93 508.596 7 ↓

Analogs

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Popular Name: morpholine-4-carbonyl-(m-tolylmethyl)-dioxo-BLAHone morpholine-4-carbonyl-(m-tolylme…

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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) 2.67 8.66 -19.11 0 7 0 84 476.554 3 ↓

Analogs

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Popular Name: [(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-(m-tolylmethyl)-dioxo-BLAHone [(3R,5R)-3,5-dimethylpiperidine-…

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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 12.49 -18.25 0 6 0 75 502.636 3 ↓

Analogs

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Popular Name: [(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-(m-tolylmethyl)-dioxo-BLAHone [(3S,5R)-3,5-dimethylpiperidine-…

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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 12.25 -18.06 0 6 0 75 502.636 3 ↓

Analogs

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Popular Name: [(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-(m-tolylmethyl)-dioxo-BLAHone [(3S,5S)-3,5-dimethylpiperidine-…

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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 12.48 -18.18 0 6 0 75 502.636 3 ↓

Analogs

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Popular Name: m-tolylmethyl-dioxo-(piperidine-1-carbonyl)BLAHone m-tolylmethyl-dioxo-(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) 3.73 11.13 -18.4 0 6 0 75 474.582 3 ↓

Analogs

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Popular Name: m-tolylmethyl-trioxo-N-sec-butyl-BLAHcarboxamide m-tolylmethyl-trioxo-N-sec-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) 4.26 10.07 -20.84 1 6 0 84 462.571 5 ↓

Analogs

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Popular Name: m-tolylmethyl-trioxo-N-sec-butyl-BLAHcarboxamide m-tolylmethyl-trioxo-N-sec-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) 4.26 10.05 -20.86 1 6 0 84 462.571 5 ↓

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-(2-dimethylaminoethyl)-(m-toly…

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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) 3.08 9.6 -59.46 2 7 1 88 478.594 6 ↓

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Popular Name: N-(2-furylmethyl)-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-(2-furylmethyl)-(m-tolylmethyl…

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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) 3.70 9.43 -20.37 1 7 0 97 486.549 5 ↓

Analogs

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Popular Name: N-isopropyl-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-isopropyl-(m-tolylmethyl)-trio…

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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) 3.72 9.11 -20.92 1 6 0 84 448.544 4 ↓

Analogs

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Popular Name: N-(2-diethylaminoethyl)-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-(2-diethylaminoethyl)-(m-tolyl…

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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) 3.83 10.96 -57.64 2 7 1 88 506.648 8 ↓

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Popular Name: N-cyclopropyl-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-cyclopropyl-(m-tolylmethyl)-tr…

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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) 3.41 9.22 -20.66 1 6 0 84 446.528 4 ↓

Parameters Provided:

ring.id = 13806
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 = 13806 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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