UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45329188
45329188

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro-methyl-(4-methylpiperazin-1-yl)-oxo-BLAHdicarboxylic fluoro-methyl-(4-methylpiperazin…

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) -0.45 8.94 -80.57 2 9 0 116 405.382 3 ↓
Mid Mid (pH 6-8) -0.45 6.6 -50.9 1 9 -1 115 404.374 3 ↓
Mid Mid (pH 6-8) -3.20 8.68 -118.34 2 9 0 122 405.382 2 ↓

Analogs

40620525
40620525
40620529
40620529

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro-methyl-oxo-[(3R)-3-phenylpiperazin-1-yl]BLAHcarboxylic fluoro-methyl-oxo-[(3R)-3-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) 1.07 11.29 -100.08 2 7 0 91 423.444 3 ↓
Mid Mid (pH 6-8) 1.07 9.27 -58.12 3 7 1 88 424.452 3 ↓
Mid Mid (pH 6-8) 1.07 10.01 -63.72 1 7 -1 87 422.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,5R)-3-azido-5-(5-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) 0.22 8.51 -60.85 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 6.14 -26.02 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,5R)-3-azido-5-(5-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) 0.22 8.17 -60.25 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 5.8 -24.91 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3S,5S)-3-azido-5-(5-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) 0.22 8.08 -55.27 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 5.71 -20.28 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-3-azido-5-(5-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) 0.22 8.94 -60.43 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 6.57 -26.78 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3R,5S)-3-azido-5-(5-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) 0.22 7.75 -54.89 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 5.38 -20.18 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3R,5R)-3-azido-5-(5-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) 0.22 8.62 -65.93 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 6.26 -32.77 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-dodecyl-fluoro-methyl-(4-methylpiperazin-1-yl)-oxo-BLAHcarboxamide N-dodecyl-fluoro-methyl-(4-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 3000 0.20 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 10000 0.18 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 5000 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5000 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5000 0.20 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 3000 0.20 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 10000 0.18 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 5000 0.20 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) 4.84 15.81 -49.57 2 7 1 68 529.721 13 ↓
Mid Mid (pH 6-8) 4.84 13.47 -11.73 1 7 0 67 528.713 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hexanoyloxymethyl hexanoyloxymethyl

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) 1.99 14.61 -58.34 1 9 1 92 490.552 10 ↓
Mid Mid (pH 6-8) 1.99 12.27 -20.03 0 9 0 90 489.544 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro-[(3S,4Z)-3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-methyl-oxo-BLAHcarbo fluoro-[(3S,4Z)-3-[(E)-N'-hydrox…

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) -1.01 4.88 -65.17 3 11 -1 155 432.388 4 ↓
Mid Mid (pH 6-8) -1.01 2.86 -17.62 4 11 0 152 433.396 4 ↓
Lo Low (pH 4.5-6) -3.75 2.99 -30.4 4 11 0 158 433.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro-[(3R,4Z)-3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-methyl-oxo-BLAHcarbo fluoro-[(3R,4Z)-3-[(E)-N'-hydrox…

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) -1.01 4.85 -65.49 3 11 -1 155 432.388 4 ↓
Mid Mid (pH 6-8) -1.01 2.82 -17.85 4 11 0 152 433.396 4 ↓
Lo Low (pH 4.5-6) -3.75 2.97 -30.48 4 11 0 158 433.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: octanoyloxymethyl octanoyloxymethyl

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) 3.00 16.17 -58.3 1 9 1 92 518.606 12 ↓
Mid Mid (pH 6-8) 3.00 13.83 -20 0 9 0 90 517.598 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: decanoyloxymethyl decanoyloxymethyl

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) 4.01 17.73 -58.19 1 9 1 92 546.66 14 ↓
Mid Mid (pH 6-8) 4.01 15.39 -19.89 0 9 0 90 545.652 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro-methyl-(4-methylpiperazin-1-yl)-oxo-N-tetradecyl-BLAHcarboxamide fluoro-methyl-(4-methylpiperazin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 3000 0.19 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5000 0.19 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 3000 0.19 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5000 0.19 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 3000 0.19 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5000 0.19 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3000 0.19 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) 5.85 17.37 -49.54 2 7 1 68 557.775 15 ↓
Mid Mid (pH 6-8) 5.85 15.04 -11.67 1 7 0 67 556.767 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin-1-yl]-fluoro-methyl-oxo-BLAHcarboxy [(3S,4Z)-3-[(E)-N'-ethoxycarbami…

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) 0.02 9.21 -69.09 2 11 -1 144 474.469 7 ↓
Mid Mid (pH 6-8) 0.02 7.2 -22.37 3 11 0 141 475.477 7 ↓
Lo Low (pH 4.5-6) -2.73 7.37 -34.94 3 11 0 147 475.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin-1-yl]-fluoro-methyl-oxo-BLAHcarboxy [(3R,4Z)-3-[(E)-N'-ethoxycarbami…

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) 0.02 9.4 -66.79 2 11 -1 144 474.469 7 ↓
Mid Mid (pH 6-8) 0.02 7.39 -19.69 3 11 0 141 475.477 7 ↓
Lo Low (pH 4.5-6) -2.73 7.51 -35.48 3 11 0 147 475.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate Ethyl 9-fluoro-3-methyl-10-(4-me…

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) 0.37 11.05 -53.09 1 7 1 65 390.435 4 ↓
Mid Mid (pH 6-8) 0.37 8.72 -14.74 0 7 0 64 389.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate Ethyl 9-fluoro-3-methyl-10-(4-me…

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) 0.37 10.71 -52.35 1 7 1 65 390.435 4 ↓
Mid Mid (pH 6-8) 0.37 8.38 -13.84 0 7 0 64 389.427 4 ↓

Parameters Provided:

ring.id = 13271
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 = 13271 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13271&filter.purchasability=annotated

Embed Link to Results