UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: dimethyl-[(Z)-5-oxo-3,5-diphenyl-pent-3-enyl]BLAHone dimethyl-[(Z)-5-oxo-3,5-diphenyl…

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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) 6.49 14.92 -17.04 0 6 0 71 502.607 6 ↓

Analogs

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Popular Name: (8R)-8-[1-(2-naphthyl)vinyl]-6,9,10-trioxaspiro[4.5]decane (8R)-8-[1-(2-naphthyl)vinyl]-6,9…

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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) 4.71 9.6 -6.38 0 3 0 28 296.366 2 ↓

Analogs

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Popular Name: (8S)-8-[1-(2-naphthyl)vinyl]-6,9,10-trioxaspiro[4.5]decane (8S)-8-[1-(2-naphthyl)vinyl]-6,9…

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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) 4.71 9.44 -7.15 0 3 0 28 296.366 2 ↓

Analogs

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Popular Name: 2-[4-(trimethylBLAHyl)oxyphenyl]acetic 2-[4-(trimethylBLAHyl)oxyphenyl]…

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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) 4.52 10.01 -49.86 0 7 -1 86 417.478 4 ↓

Analogs

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Popular Name: 2-[4-(trimethylBLAHyl)oxyphenyl]acetic 2-[4-(trimethylBLAHyl)oxyphenyl]…

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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) 4.52 10.2 -50.75 0 7 -1 86 417.478 4 ↓

Analogs

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Popular Name: 2-dimethylaminoethyl 2-dimethylaminoethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81338-3-O T-cells (cluster #3 Of 3), Other Other 1960 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81338 Z81338 T-cells 1960 0.22 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) 5.04 11.93 -46.59 1 9 1 86 506.616 9 ↓

Analogs

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Popular Name: 2-dimethylaminoethyl 2-dimethylaminoethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81338-3-O T-cells (cluster #3 Of 3), Other Other 1960 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81338 Z81338 T-cells 1960 0.22 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) 5.04 12.11 -47.33 1 9 1 86 506.616 9 ↓

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) 3.75 9.78 -7.88 0 5 0 54 344.407 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) 3.75 10.05 -7.47 0 5 0 54 344.407 5 ↓

Analogs

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Popular Name: (3R)-3-[1-(1-adamantyl)vinyl]-1,4,5-trioxaspiro[5.5]undecane (3R)-3-[1-(1-adamantyl)vinyl]-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) 5.57 9.59 -3.32 0 3 0 28 318.457 2 ↓

Analogs

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Popular Name: (3S)-3-[1-(1-adamantyl)vinyl]-1,4,5-trioxaspiro[5.5]undecane (3S)-3-[1-(1-adamantyl)vinyl]-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) 5.57 9.58 -3.38 0 3 0 28 318.457 2 ↓

Analogs

43967554
43967554
43427188
43427188

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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) 5.18 12.29 -9.27 0 7 0 72 460.567 7 ↓

Analogs

43427256
43427256
43427274
43427274

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Popular Name: [(1S)-1-benzylbutoxy]-trimethyl-BLAH [(1S)-1-benzylbutoxy]-trimethyl-…

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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) 6.63 11.99 -9.09 0 5 0 46 430.585 6 ↓

Analogs

43947362
43947362
43439539
43439539

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Popular Name: 4-[(1S)-1-(trimethylBLAHyl)oxyethyl]benzoic 4-[(1S)-1-(trimethylBLAHyl)oxyet…

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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) 5.27 10.64 -57.29 0 7 -1 86 431.505 4 ↓

Analogs

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Popular Name: (3R)-3-[1-[4-(4-phenylphenoxy)phenyl]vinyl]-1,4,5-trioxaspiro[5.5]undecane (3R)-3-[1-[4-(4-phenylphenoxy)ph…

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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) 7.58 14.38 -8.01 0 4 0 37 428.528 5 ↓

Analogs

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Popular Name: S-phenyl S-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) 5.06 8.99 -8.32 0 5 0 54 390.501 3 ↓

Analogs

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Popular Name: (trimethylBLAHyl)methanol (trimethylBLAHyl)methanol

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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) 2.49 2.25 -10.77 1 5 0 57 284.352 1 ↓

Analogs

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Popular Name: trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]BLAHcarboxamide trimethyl-N-[[4-(trifluoromethyl…

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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) 4.53 7.92 -7.93 1 6 0 66 455.473 4 ↓

Analogs

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Popular Name: trimethylBLAHcarboxylic trimethylBLAHcarboxylic

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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) 2.37 5.89 -52.89 0 6 -1 77 297.327 1 ↓

Analogs

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Popular Name: (6S)-6-[1-[4-(1-naphthyloxy)phenyl]vinyl]spiro[1,2,4-trioxane-3,2'-adamantane] (6S)-6-[1-[4-(1-naphthyloxy)phen…

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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) 7.81 14.74 -8.32 0 4 0 37 454.566 4 ↓

Analogs

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Popular Name: (6S)-6-[1-[4-(4-phenylphenoxy)phenyl]vinyl]spiro[1,2,4-trioxane-3,2'-adamantane] (6S)-6-[1-[4-(4-phenylphenoxy)ph…

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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) 8.37 15.85 -7.88 0 4 0 37 480.604 5 ↓

Analogs

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Popular Name: (2S)-2-[4-(trimethylBLAHyl)oxyphenoxy]propanoic (2S)-2-[4-(trimethylBLAHyl)oxyph…

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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) 4.76 10.19 -51.42 0 8 -1 96 447.504 5 ↓

Analogs

43481646
43481646
43481649
43481649
43481672
43481672

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Popular Name: (2-methoxyphenyl) (2-methoxyphenyl)

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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) 6.07 13.65 -16.99 0 9 0 91 554.636 8 ↓

Analogs

43470196
43470196
43470198
43470198
43470200
43470200

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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) 5.73 11.24 -14.46 0 8 0 82 476.566 7 ↓

Analogs

43705776
43705776
43705778
43705778

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Popular Name: (4S)-4-(4-chlorophenyl)-4-(trimethylBLAHyl)oxy-butanoic (4S)-4-(4-chlorophenyl)-4-(trime…

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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 12.01 -50.47 0 7 -1 86 479.977 6 ↓
Lo Low (pH 4.5-6) 5.44 10.04 -9.11 1 7 0 83 480.985 6 ↓

Analogs

43663887
43663887
43663888
43663888

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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) 5.13 10.74 -9.9 0 8 0 82 490.593 8 ↓

Analogs

43682624
43682624
43682626
43682626

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Popular Name: trimethyl(trifluoromethyl)BLAH trimethyl(trifluoromethyl)BLAH

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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) 4.98 7.15 -8.62 0 4 0 37 334.334 1 ↓

Analogs

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Popular Name: morpholino-(trimethylBLAHyl)methanone morpholino-(trimethylBLAHyl)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) 2.32 4.64 -7.27 0 7 0 66 367.442 1 ↓

Analogs

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Popular Name: 2-bromoethyl 2-bromoethyl

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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 7.35 -8.29 0 6 0 63 405.285 4 ↓

Analogs

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Popular Name: (4-methylpiperazin-1-yl)-(trimethylBLAHyl)methanone (4-methylpiperazin-1-yl)-(trimet…

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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) 2.37 4.53 -6.77 0 7 0 60 380.485 1 ↓
Mid Mid (pH 6-8) 2.37 6.89 -40.98 1 7 1 62 381.493 1 ↓

Analogs

14243015
14243015

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Popular Name: ethylsulfanyl-trimethyl-BLAH ethylsulfanyl-trimethyl-BLAH

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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 7.34 -5.44 0 4 0 37 328.474 2 ↓

Analogs

14243014
14243014

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Popular Name: ethylsulfanyl-trimethyl-BLAH ethylsulfanyl-trimethyl-BLAH

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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 7.53 -4.82 0 4 0 37 328.474 2 ↓

Analogs

44221948
44221948
44221953
44221953

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Popular Name: trimethyl-phenylsulfanyl-BLAH trimethyl-phenylsulfanyl-BLAH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other Other 930 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 930 0.32 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) 5.47 9.84 -6.1 0 4 0 37 376.518 2 ↓

Analogs

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Popular Name: cyclohexylsulfanyl-trimethyl-BLAH cyclohexylsulfanyl-trimethyl-BLAH

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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) 5.84 10.04 -4.7 0 4 0 37 382.566 2 ↓

Analogs

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Popular Name: cyclohexylsulfanyl-trimethyl-BLAH cyclohexylsulfanyl-trimethyl-BLAH

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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) 5.84 10.07 -4.61 0 4 0 37 382.566 2 ↓

Analogs

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Popular Name: 1,1-dimethylprop-2-ynoxy-trimethyl-BLAH 1,1-dimethylprop-2-ynoxy-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) 4.37 8.04 -6.79 0 5 0 46 350.455 2 ↓

Analogs

14278621
14278621
43308028
43308028
43308030
43308030
43322409
43322409
43322412
43322412

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Popular Name: trimethylBLAH trimethylBLAH

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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) 3.44 5.55 -8.63 0 4 0 37 268.353 0 ↓

Analogs

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Popular Name: bromo-N-(3-fluorophenyl)-trimethyl-BLAHamine bromo-N-(3-fluorophenyl)-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) 5.46 8.44 -11.5 1 5 0 49 456.352 2 ↓

Analogs

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Popular Name: O-[(trimethylBLAHyl)methyl] O-[(trimethylBLAHyl)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) 5.68 8.31 -11.6 1 6 0 58 453.988 5 ↓

Analogs

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Popular Name: O-[(trimethylBLAHyl)methyl] O-[(trimethylBLAHyl)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) 5.68 8.11 -10.92 1 6 0 58 453.988 5 ↓

Analogs

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Popular Name: trimethylBLAHcarbaldehyde trimethylBLAHcarbaldehyde

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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) 2.95 5.12 -7.48 0 5 0 54 282.336 1 ↓

Analogs

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Popular Name: trimethylBLAHcarbaldehyde trimethylBLAHcarbaldehyde

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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) 2.95 5.44 -12.66 0 5 0 54 282.336 1 ↓

Analogs

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Popular Name: trimethylBLAHcarbaldehyde trimethylBLAHcarbaldehyde

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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) 2.95 5.46 -10.07 0 5 0 54 282.336 1 ↓

Analogs

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Popular Name: allyloxymethyl-trimethyl-BLAH allyloxymethyl-trimethyl-BLAH

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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) 3.76 6.34 -10.72 0 5 0 46 324.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyloxymethyl-trimethyl-BLAH allyloxymethyl-trimethyl-BLAH

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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) 3.76 6.21 -9.77 0 5 0 46 324.417 4 ↓

Analogs

14254508
14254508
44280687
44280687
44280690
44280690

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Popular Name: (trimethylBLAHyl)methyl (trimethylBLAHyl)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) 4.47 7.08 -17.06 0 7 0 80 438.542 4 ↓

Analogs

44280687
44280687
44280690
44280690
14254505
14254505

Draw Identity 99% 90% 80% 70%

Popular Name: (trimethylBLAHyl)methyl (trimethylBLAHyl)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) 4.47 7.01 -16.35 0 7 0 80 438.542 4 ↓

Analogs

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Popular Name: O-[(trimethylBLAHyl)methyl] O-[(trimethylBLAHyl)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) 5.16 7.85 -12.03 1 6 0 58 437.533 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O-[(trimethylBLAHyl)methyl] O-[(trimethylBLAHyl)methyl]

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Activity (Go SEA)

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) 5.16 7.65 -11.34 1 6 0 58 437.533 5 ↓

Analogs

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Popular Name: trimethyl-(prop-2-ynoxymethyl)BLAH trimethyl-(prop-2-ynoxymethyl)BLAH

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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) 3.27 6.31 -12.9 0 5 0 46 322.401 3 ↓

Parameters Provided:

ring.id = 1187
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 = 1187 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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