Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_15311ngsifa8b36qaeiigu9bh3, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4213359
4213359
5736145
5736145
5752379
5752379

Draw Identity 99% 90% 80% 70%

Popular Name: LS-20364 LS-20364

Find On: PubMed — Wikipedia — Google

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) 5.03 5.13 -38.15 1 1 1 4 348.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4aR,5S,8aS)-5-[2-(5,8-diacetoxy-1,4-dihydronaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylene-dec [(1S,4aR,5S,8aS)-5-[2-(5,8-diace…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 500 0.23 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 200 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 500 0.23 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 200 0.25 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 0.25 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) 6.05 19.05 -17.07 0 6 0 79 522.682 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4aR,5S,8aR)-5-[2-(5,8-diacetoxy-1,4-dihydronaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylene-dec [(1S,4aR,5S,8aR)-5-[2-(5,8-diace…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 500 0.23 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 200 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 500 0.23 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 200 0.25 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 0.25 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) 6.05 18.61 -17.42 0 6 0 79 522.682 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

Find On: PubMed — Wikipedia — Google

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) 2.68 9.16 -12.28 0 5 0 70 380.764 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

Find On: PubMed — Wikipedia — Google

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) 2.68 9.24 -15.16 0 5 0 70 380.764 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13R,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene (8S,9S,13R,14S)-3-methoxy-13-met…

Find On: PubMed — Wikipedia — Google

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) 3.81 10.29 -2.17 0 1 0 9 270.416 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol (9S,13S,14R)-13-methyl-6,9,11,12…

Find On: PubMed — Wikipedia — Google

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) 4.15 8.04 -3.44 1 1 0 20 254.373 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-methyl-2-oxo-2-phenyl-ethyl] [(1R)-1-methyl-2-oxo-2-phenyl-et…

Find On: PubMed — Wikipedia — Google

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) 4.05 16.24 -13.34 0 6 0 81 479.532 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10-dihydroanthracen-9-ol 9,10-dihydroanthracen-9-ol

Find On: PubMed — Wikipedia — Google

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) 2.96 -1.02 -5.66 1 1 0 20 196.249 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]BLAHdione [2-hydroxy-1-(hydroxymethyl)-1-m…

Find On: PubMed — Wikipedia — Google

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) 1.51 4.64 -8.29 2 5 0 78 363.413 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-dibenzofuran-3-yl-N-[(dioxoBLAHyl)methyl]acetamide N-dibenzofuran-3-yl-N-[(dioxoBLA…

Find On: PubMed — Wikipedia — Google

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) 5.03 16.13 -14.35 0 6 0 71 512.565 3 ↓

Analogs

4525761
4525761

Draw Identity 99% 90% 80% 70%

Popular Name: 17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione 17-(5-chloro-2-hydroxyphenyl)-17…

Find On: PubMed — Wikipedia — Google

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) 4.43 10.3 -9.86 1 4 0 58 401.849 1 ↓
Hi High (pH 8-9.5) 4.43 10.95 -45.56 0 4 -1 60 400.841 1 ↓

Analogs

5883463
5883463
5883468
5883468

Draw Identity 99% 90% 80% 70%

Popular Name: dibromo-phenyl-BLAHdione dibromo-phenyl-BLAHdione

Find On: PubMed — Wikipedia — Google

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) 5.63 13 -8.77 0 3 0 37 509.197 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{3-nitrophenyl}-2-oxoethyl (16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate 2-{3-nitrophenyl}-2-oxoethyl (16…

Find On: PubMed — Wikipedia — Google

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) 3.29 15.52 -20.15 0 9 0 127 496.475 7 ↓

Analogs

3666358
3666358
3666359
3666359

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(dioxoBLAHyl)phenyl] [2-(dioxoBLAHyl)phenyl]

Find On: PubMed — Wikipedia — Google

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) 5.78 17.4 -15.76 0 5 0 64 465.549 7 ↓

Analogs

4175417
4175417

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-2-oxoethyl (16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate 2-(4-chlorophenyl)-2-oxoethyl (1…

Find On: PubMed — Wikipedia — Google

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) 4.03 15.33 -13.29 0 6 0 81 485.923 6 ↓

Analogs

714541
714541

Draw Identity 99% 90% 80% 70%

Popular Name: 17-(3-pyridinylmethyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione 17-(3-pyridinylmethyl)-17-azapen…

Find On: PubMed — Wikipedia — Google

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) 2.51 11.06 -8.79 0 4 0 50 366.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl 3-nitrobenzoate 4-(16,18-dioxo-17-azapentacyclo[…

Find On: PubMed — Wikipedia — Google

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) 5.84 17.18 -18.24 0 8 0 110 516.509 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dioxoBLAHyl)-N-(2-methoxyphenyl)acetamide 2-(dioxoBLAHyl)-N-(2-methoxyphen…

Find On: PubMed — Wikipedia — Google

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) 3.52 10.82 -12.14 1 6 0 76 438.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dioxoBLAHyl)acetonitrile 2-(dioxoBLAHyl)acetonitrile

Find On: PubMed — Wikipedia — Google

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) 2.13 9.59 -10.4 0 4 0 61 314.344 1 ↓

Analogs

1153353
1153353

Draw Identity 99% 90% 80% 70%

Popular Name: (3-phenacyloxyphenyl)BLAHdione (3-phenacyloxyphenyl)BLAHdione

Find On: PubMed — Wikipedia — Google

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) 5.22 16.48 -20.62 0 5 0 64 485.539 5 ↓

Analogs

1155469
1155469

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[2-oxo-2-(p-tolyl)ethoxy]phenyl]BLAHdione [4-[2-oxo-2-(p-tolyl)ethoxy]phen…

Find On: PubMed — Wikipedia — Google

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) 5.69 17.15 -16.92 0 5 0 64 499.566 5 ↓

Analogs

1153535
1153535

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[2-oxo-2-(p-tolyl)ethoxy]phenyl]BLAHdione [2-[2-oxo-2-(p-tolyl)ethoxy]phen…

Find On: PubMed — Wikipedia — Google

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) 5.65 17.31 -19.69 0 5 0 64 499.566 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)-2-oxoethyl (16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate 2-(4-fluorophenyl)-2-oxoethyl (1…

Find On: PubMed — Wikipedia — Google

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) 3.52 14.88 -13.68 0 6 0 81 469.468 6 ↓

Analogs

1161629
1161629

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(dioxoBLAHyl)phenyl] [3-(dioxoBLAHyl)phenyl]

Find On: PubMed — Wikipedia — Google

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) 6.33 17.17 -16.25 0 5 0 64 485.539 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-oxo-2-(1-piperidyl)ethyl]BLAHdione [2-oxo-2-(1-piperidyl)ethyl]BLAH…

Find On: PubMed — Wikipedia — Google

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) 2.60 11.67 -13.07 0 5 0 58 400.478 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide N-[3-(16,18-dioxo-17-azapentacyc…

Find On: PubMed — Wikipedia — Google

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) 4.91 14.3 -14.85 1 5 0 66 470.528 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-phenylbenzamide 4-(16,18-dioxo-17-azapentacyclo[…

Find On: PubMed — Wikipedia — Google

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) 4.93 14.31 -14.63 1 5 0 66 470.528 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-phenoxyphenyl)BLAHdione (4-phenoxyphenyl)BLAHdione

Find On: PubMed — Wikipedia — Google

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) 5.79 15.15 -10.5 0 4 0 47 443.502 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromo-2-methyl-phenyl)BLAHdione (4-bromo-2-methyl-phenyl)BLAHdione

Find On: PubMed — Wikipedia — Google

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) 5.23 13.97 -9.09 0 3 0 37 444.328 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dioxoBLAHyl)phenyl]-4-methyl-benzamide N-[3-(dioxoBLAHyl)phenyl]-4-meth…

Find On: PubMed — Wikipedia — Google

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) 5.36 14.98 -14.67 1 5 0 66 484.555 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dioxoBLAHyl)phenyl]-3-phenyl-propanamide N-[3-(dioxoBLAHyl)phenyl]-3-phen…

Find On: PubMed — Wikipedia — Google

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) 5.52 15.79 -14.22 1 5 0 66 498.582 5 ↓

Analogs

9371712
9371712

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-4-(dioxoBLAHyl)benzamide N-benzyl-4-(dioxoBLAHyl)benzamide

Find On: PubMed — Wikipedia — Google

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) 4.63 14.41 -13.87 1 5 0 66 484.555 4 ↓

Analogs

8451432
8451432
8451433
8451433

Draw Identity 99% 90% 80% 70%

Popular Name: 2-naphthyl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate 2-naphthyl 3-(16,18-dioxo-17-aza…

Find On: PubMed — Wikipedia — Google

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) 7.07 18.75 -16.67 0 5 0 64 521.572 4 ↓

Analogs

9371798
9371798

Draw Identity 99% 90% 80% 70%

Popular Name: (2,3-dimethylphenyl) (2,3-dimethylphenyl)

Find On: PubMed — Wikipedia — Google

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) 6.69 17.69 -16.21 0 5 0 64 499.566 4 ↓

Analogs

9371802
9371802

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl) (4-methoxyphenyl)

Find On: PubMed — Wikipedia — Google

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) 5.94 15.76 -16 0 6 0 73 501.538 5 ↓

Analogs

9371806
9371806

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethylphenyl) (3,5-dimethylphenyl)

Find On: PubMed — Wikipedia — Google

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) 6.71 17.8 -15.98 0 5 0 64 499.566 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-acetylphenyl) (2-acetylphenyl)

Find On: PubMed — Wikipedia — Google

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) 5.73 17.79 -22.46 0 6 0 81 513.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-naphthyl 2-naphthyl

Find On: PubMed — Wikipedia — Google

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) 4.76 16.43 -12.14 0 5 0 64 473.528 5 ↓

Analogs

9371810
9371810

Draw Identity 99% 90% 80% 70%

Popular Name: (4-tert-butylphenyl) (4-tert-butylphenyl)

Find On: PubMed — Wikipedia — Google

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) 5.29 16.47 -10.56 0 5 0 64 479.576 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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) 3.75 14.8 -12.45 0 7 0 90 481.504 7 ↓

Analogs

9371810
9371810

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(1,1-dimethylpropyl)phenyl] [4-(1,1-dimethylpropyl)phenyl]

Find On: PubMed — Wikipedia — Google

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) 5.61 16.94 -10.5 0 5 0 64 493.603 7 ↓

Analogs

9371819
9371819

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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) 3.48 14.23 -12.78 0 7 0 90 467.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

Find On: PubMed — Wikipedia — Google

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) 5.04 17.11 -11.41 0 5 0 64 491.587 4 ↓

Analogs

8875057
8875057

Draw Identity 99% 90% 80% 70%

Popular Name: (4-tert-butylphenyl) (4-tert-butylphenyl)

Find On: PubMed — Wikipedia — Google

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) 6.32 18.49 -9.96 0 5 0 64 533.668 5 ↓

Analogs

8875063
8875063

Draw Identity 99% 90% 80% 70%

Popular Name: (2-isopropyl-5-methyl-phenyl) (2-isopropyl-5-methyl-phenyl)

Find On: PubMed — Wikipedia — Google

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) 6.03 19.01 -11.36 0 5 0 64 533.668 5 ↓

Analogs

8450089
8450089

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]BLAHdione [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6…

Find On: PubMed — Wikipedia — Google

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) 4.80 15.15 -16.65 0 6 0 75 502.57 2 ↓

Analogs

1225942
1225942
1225943
1225943

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chlorophenyl)BLAHdione (3-chlorophenyl)BLAHdione

Find On: PubMed — Wikipedia — Google

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) 4.69 12.79 -9.95 0 3 0 37 385.85 1 ↓

Analogs

12447519
12447519
12447521
12447521

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-[(E)-p-tolyliminomethyl]BLAHdione (4-methoxyphenyl)-[(E)-p-tolylim…

Find On: PubMed — Wikipedia — Google

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) 6.18 13.82 -12.63 0 5 0 59 498.582 4 ↓
Lo Low (pH 4.5-6) 6.18 15.68 -37.37 1 5 1 61 499.59 4 ↓
Lo Low (pH 4.5-6) 6.18 14.25 -42.61 1 5 1 61 499.59 4 ↓

Analogs

9201762
9201762

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(dioxoBLAHyl)-N-(4-methoxyphenyl)-4-methylsulfanyl-butanamide (2S)-2-(dioxoBLAHyl)-N-(4-methox…

Find On: PubMed — Wikipedia — Google

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) 3.99 14.1 -13.02 1 6 0 76 512.631 7 ↓

Parameters Provided:

ring.id = 244
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 = 244 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=244&filter.purchasability=annotated

Embed Link to Results