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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-methyl-1H-pyrrol-3-amine N-methyl-1H-pyrrol-3-amine

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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) 0.45 0.53 -28.17 2 2 1 26 97.141 1 ↓

Analogs

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Popular Name: 1-(1H-pyrrol-3-yl)piperazine 1-(1H-pyrrol-3-yl)piperazine

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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) -0.01 1.72 -89.68 3 3 2 34 153.229 1 ↓
Hi High (pH 8-9.5) 0.18 1.12 -4.77 2 3 0 31 151.213 1 ↓
Hi High (pH 8-9.5) 0.18 2.42 -39.19 3 3 1 36 152.221 1 ↓

Analogs

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Popular Name: diethyl-hydroxy-(3-purin-9-ylpropoxy)BLAHdione diethyl-hydroxy-(3-purin-9-ylpro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1230 0.20 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 130 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81115 Z81115 KB (Squamous Cell Carcinoma) 130 0.24 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1230 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) 3.05 12.67 -21.86 1 11 0 134 552.591 7 ↓

Analogs

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Popular Name: ethyl-hydroxy-methoxy-methyl-BLAHdione ethyl-hydroxy-methoxy-methyl-BLA…

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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 1317 0.27 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3522 0.25 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 2610 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3522 0.25 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 1317 0.27 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 2610 0.26 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) 2.70 5.96 -15.25 1 7 0 91 406.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-hydroxy-methoxy-methyl-BLAHdione ethyl-hydroxy-methoxy-methyl-BLA…

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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 1317 0.27 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3522 0.25 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 2610 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3522 0.25 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 1317 0.27 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 2610 0.26 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) 2.70 5.96 -15.26 1 7 0 91 406.438 2 ↓

Analogs

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Popular Name: ethyl-hydroxy-methyl-(trifluoromethyl)BLAHdione ethyl-hydroxy-methyl-(trifluorom…

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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 7.64 -14.27 1 6 0 81 444.409 2 ↓

Analogs

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Popular Name: ethyl-hydroxy-methyl-(trifluoromethyl)BLAHdione ethyl-hydroxy-methyl-(trifluorom…

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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 7.64 -14.24 1 6 0 81 444.409 2 ↓

Analogs

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Popular Name: ethyl-hydroxy-(trifluoromethyl)BLAHdione ethyl-hydroxy-(trifluoromethyl)B…

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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 1290 0.27 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 313 0.29 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 2325 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 313 0.29 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 1290 0.27 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 2325 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) 3.12 6.84 -13.87 1 6 0 81 430.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-hydroxy-(trifluoromethyl)BLAHdione ethyl-hydroxy-(trifluoromethyl)B…

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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 1290 0.27 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 313 0.29 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 2325 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 313 0.29 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 1290 0.27 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 2325 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) 3.12 6.84 -13.88 1 6 0 81 430.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-hydroxy-bis(trifluoromethyl)BLAHdione ethyl-hydroxy-bis(trifluoromethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 5321 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 5321 0.21 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) 3.99 7.82 -12.98 1 6 0 81 498.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-hydroxy-bis(trifluoromethyl)BLAHdione ethyl-hydroxy-bis(trifluoromethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 5321 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 5321 0.21 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) 3.99 7.83 -13.01 1 6 0 81 498.379 3 ↓

Analogs

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Popular Name: ethyl-hydroxy-(3-imidazol-1-ylpropoxy)BLAHdione ethyl-hydroxy-(3-imidazol-1-ylpr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 380 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 380 0.26 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) 2.01 10.9 -48.34 2 9 1 110 473.509 6 ↓
Mid Mid (pH 6-8) 2.01 10.38 -19.66 1 9 0 108 472.501 6 ↓

Analogs

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Popular Name: ethyl-hydroxy-[3-(1,2,4-triazol-1-yl)propoxy]BLAHdione ethyl-hydroxy-[3-(1,2,4-triazol-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 620 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 620 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) 1.48 10.23 -20.89 1 10 0 121 473.489 6 ↓

Analogs

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Popular Name: (6aR)-4,5-bis[(Z)-2-oxo-4-phenyl-but-3-enyl]-2-phenyl-1,6a-dihydropyrrolo[3,2-d]pyrazol-3-one (6aR)-4,5-bis[(Z)-2-oxo-4-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) 4.73 14.42 -21.5 1 6 0 79 487.559 9 ↓

Analogs

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Popular Name: (6aR)-4,5-bis[(Z)-2-oxo-4-phenyl-but-3-enyl]-2-phenyl-1,6a-dihydropyrrolo[3,2-d]pyrazol-3-one (6aR)-4,5-bis[(Z)-2-oxo-4-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) 4.73 14.4 -20.88 1 6 0 79 487.559 9 ↓

Analogs

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Popular Name: (6aR)-4,5-bis[(E)-2-oxo-4-phenyl-but-3-enyl]-2-phenyl-1,6a-dihydropyrrolo[3,2-d]pyrazol-3-one (6aR)-4,5-bis[(E)-2-oxo-4-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) 4.73 14.52 -21.85 1 6 0 79 487.559 9 ↓

Analogs

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Popular Name: (6aR)-4,5-diphenacyl-2-phenyl-1,6a-dihydropyrrolo[3,2-d]pyrazol-3-one (6aR)-4,5-diphenacyl-2-phenyl-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) 3.99 11.7 -21.78 1 6 0 79 435.483 7 ↓

Analogs

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Popular Name: (6aR)-4,5-bis[2-oxo-2-(p-tolyl)ethyl]-2-phenyl-1,6a-dihydropyrrolo[3,2-d]pyrazol-3-one (6aR)-4,5-bis[2-oxo-2-(p-tolyl)e…

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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) 4.88 13.03 -21.45 1 6 0 79 463.537 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR)-4,5-bis[2-(4-fluorophenyl)-2-oxo-ethyl]-2-phenyl-1,6a-dihydropyrrolo[3,2-d]pyrazol-3-one (6aR)-4,5-bis[2-(4-fluorophenyl)…

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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 11.82 -22.73 1 6 0 79 471.463 7 ↓

Analogs

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Popular Name: ethyl-hydroxy-methyl-BLAHdione ethyl-hydroxy-methyl-BLAHdione

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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 1162 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 468 0.32 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 3882 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 468 0.32 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 1162 0.30 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 3882 0.27 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) 2.67 6.65 -15.58 1 6 0 81 376.412 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-hydroxy-methyl-BLAHdione ethyl-hydroxy-methyl-BLAHdione

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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 1162 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 468 0.32 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 3882 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 468 0.32 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 1162 0.30 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 3882 0.27 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) 2.67 6.65 -15.56 1 6 0 81 376.412 1 ↓

Analogs

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Popular Name: ethyl-hydroxy-(3-purin-9-ylpropoxy)BLAHdione ethyl-hydroxy-(3-purin-9-ylpropo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2090 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2090 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) 1.91 11.41 -22.35 1 11 0 134 524.537 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-dihydroxy-(trifluoromethyl)BLAHdione ethyl-dihydroxy-(trifluoromethyl…

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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 4013 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 4013 0.24 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) 2.61 3.99 -14.82 2 7 0 102 446.381 2 ↓
Hi High (pH 8-9.5) 3.37 4.19 -43.67 1 7 -1 104 445.373 2 ↓

Analogs

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Popular Name: ethyl-dihydroxy-(trifluoromethyl)BLAHdione ethyl-dihydroxy-(trifluoromethyl…

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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 4013 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 4013 0.24 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) 2.61 3.99 -14.83 2 7 0 102 446.381 2 ↓
Hi High (pH 8-9.5) 3.37 4.17 -43.67 1 7 -1 104 445.373 2 ↓

Analogs

31900008
31900008
33822027
33822027
33822028
33822028
34538683
34538683
4822639
4822639

Draw Identity 99% 90% 80% 70%

Popular Name: ethylBLAHdione ethylBLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 590 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 590 0.35 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) 1.96 9.15 -12.96 0 5 0 61 332.359 1 ↓
Lo Low (pH 4.5-6) 1.96 9.4 -45.2 1 5 1 62 333.367 1 ↓

Analogs

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Popular Name: (ethyl-dioxo-BLAHyl) (ethyl-dioxo-BLAHyl)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 390 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 390 0.31 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) 2.73 10.24 -17.13 0 7 0 88 390.395 3 ↓
Lo Low (pH 4.5-6) 2.73 10.49 -48.84 1 7 1 89 391.403 3 ↓

Analogs

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Popular Name: ethyl-hydroxy-dioxo-BLAHcarbaldehyde ethyl-hydroxy-dioxo-BLAHcarbalde…

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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) 1.79 6.45 -15.14 1 7 0 99 376.368 2 ↓
Lo Low (pH 4.5-6) 1.79 6.7 -51.34 2 7 1 100 377.376 2 ↓

Analogs

32191654
32191654
32191655
32191655
33822027
33822027
33822028
33822028
34337200
34337200

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Popular Name: ethyl-hydroxy-methyl-BLAHdione ethyl-hydroxy-methyl-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 300 0.34 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 300 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 7.39 -12.37 1 6 0 81 362.385 1 ↓
Lo Low (pH 4.5-6) 2.45 7.64 -41.38 2 6 1 83 363.393 1 ↓

Analogs

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Popular Name: fluoro-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-methyl-BLAHone fluoro-[[(3S)-3-hydroxypyrrolidi…

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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) 3.35 9.19 -53.32 2 5 1 60 416.476 2 ↓
Mid Mid (pH 6-8) 3.35 6.57 -12.02 1 5 0 58 415.468 2 ↓

Analogs

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Popular Name: aminomethyl-fluoro-methyl-BLAHone aminomethyl-fluoro-methyl-BLAHone

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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) 3.25 7.62 -65.56 3 4 1 63 346.385 1 ↓
Mid Mid (pH 6-8) 3.25 7.21 -11.15 2 4 0 61 345.377 1 ↓

Analogs

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Popular Name: (4-methylpiperazin-1-yl)methylBLAHone (4-methylpiperazin-1-yl)methylBL…

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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) 2.73 9.05 -45.73 1 7 1 61 455.538 2 ↓
Hi High (pH 8-9.5) 2.73 6.68 -12.94 0 7 0 60 454.53 2 ↓

Analogs

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Popular Name: fluoro-methyl-[(4-methylpiperazin-1-yl)methyl]BLAHone fluoro-methyl-[(4-methylpiperazi…

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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 10.65 -48.54 1 5 1 43 429.519 2 ↓
Hi High (pH 8-9.5) 3.76 8.29 -10.98 0 5 0 41 428.511 2 ↓

Analogs

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Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]methylBLAHone [(3S)-3-hydroxypyrrolidin-1-yl]m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 6.96 -51.17 2 7 1 78 428.468 2 ↓
Mid Mid (pH 6-8) 2.70 4.48 -12.83 1 7 0 77 427.46 2 ↓

Analogs

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Popular Name: 3-chloropropylBLAHone 3-chloropropylBLAHone

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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) 4.33 10.85 -14.53 0 5 0 53 418.88 3 ↓

Analogs

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Popular Name: 3-morpholinopropylBLAHone 3-morpholinopropylBLAHone

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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) 3.60 8.72 -14.56 0 7 0 66 469.541 4 ↓
Mid Mid (pH 6-8) 3.60 10.99 -53.11 1 7 1 67 470.549 4 ↓

Analogs

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Popular Name: (4-methylpiperazin-1-yl)methylBLAHone (4-methylpiperazin-1-yl)methylBL…

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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) 3.11 8.59 -46.3 1 7 1 61 441.511 2 ↓
Hi High (pH 8-9.5) 3.11 6.23 -11.82 0 7 0 60 440.503 2 ↓

Analogs

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Popular Name: fluoro-[(3-imidazol-1-ylpropylamino)methyl]-methyl-BLAHone fluoro-[(3-imidazol-1-ylpropylam…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.57 14.21 -126.3 3 6 2 71 455.537 6 ↓
Hi High (pH 8-9.5) 3.57 12.33 -18.29 1 6 0 65 453.521 6 ↓
Mid Mid (pH 6-8) 3.57 13.7 -75.54 2 6 1 69 454.529 6 ↓

Analogs

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Popular Name: 3-aminopropylBLAHone 3-aminopropylBLAHone

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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) 2.53 7.6 -58.58 3 6 1 81 400.458 3 ↓

Analogs

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Popular Name: 3-imidazol-1-ylpropylBLAHone 3-imidazol-1-ylpropylBLAHone

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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 13.33 -47.9 1 7 1 72 451.506 4 ↓
Mid Mid (pH 6-8) 3.41 12.82 -19.99 0 7 0 71 450.498 4 ↓

Analogs

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Popular Name: 3-(2-hydroxyethylamino)propylBLAHone 3-(2-hydroxyethylamino)propylBLA…

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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) 2.53 7.06 -53.05 3 7 1 90 444.511 6 ↓
Hi High (pH 8-9.5) 2.53 5.65 -15.38 2 7 0 86 443.503 6 ↓

Analogs

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Popular Name: (3-imidazol-1-ylpropylamino)methylBLAHone (3-imidazol-1-ylpropylamino)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) 2.92 12.15 -123.53 3 8 2 89 467.529 6 ↓
Hi High (pH 8-9.5) 2.92 10.27 -18.07 1 8 0 83 465.513 6 ↓
Mid Mid (pH 6-8) 2.92 11.64 -72.96 2 8 1 88 466.521 6 ↓

Analogs

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Popular Name: chloromethyl(dimethoxy)BLAHone chloromethyl(dimethoxy)BLAHone

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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 9.45 -13.69 0 5 0 53 392.842 3 ↓

Analogs

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Popular Name: chloro-[(3-imidazol-1-ylpropylamino)methyl]BLAHone chloro-[(3-imidazol-1-ylpropylam…

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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) 3.71 14.01 -118.27 3 6 2 71 457.965 6 ↓
Hi High (pH 8-9.5) 3.71 12.13 -16.19 1 6 0 65 455.949 6 ↓
Mid Mid (pH 6-8) 3.71 13.5 -68.52 2 6 1 69 456.957 6 ↓

Analogs

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Popular Name: dimethylaminomethylBLAHone dimethylaminomethylBLAHone

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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) 3.22 9.19 -51.6 1 6 1 58 386.431 2 ↓
Mid Mid (pH 6-8) 3.22 6.71 -11.66 0 6 0 57 385.423 2 ↓

Analogs

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Popular Name: (2-hydroxyethylamino)methylBLAHone (2-hydroxyethylamino)methylBLAHone

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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) 2.34 5.02 -54.99 3 7 1 90 402.43 4 ↓
Mid Mid (pH 6-8) 2.34 3.59 -13.48 2 7 0 86 401.422 4 ↓

Analogs

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Popular Name: 3-(dimethylamino)propylBLAHone 3-(dimethylamino)propylBLAHone

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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 11.54 -50.05 1 6 1 58 428.512 4 ↓

Analogs

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Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]methyl-dimethoxy-BLAHone [(3S)-3-hydroxypyrrolidin-1-yl]m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 7.74 -52.66 2 7 1 78 444.511 4 ↓
Mid Mid (pH 6-8) 2.46 5.06 -14.13 1 7 0 77 443.503 4 ↓

Analogs

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Popular Name: (3-imidazol-1-ylpropylamino)methylBLAHone (3-imidazol-1-ylpropylamino)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) 2.54 12.63 -121.76 3 8 2 89 481.556 6 ↓
Hi High (pH 8-9.5) 2.54 10.75 -18.87 1 8 0 83 479.54 6 ↓
Mid Mid (pH 6-8) 2.54 12.11 -71.37 2 8 1 88 480.548 6 ↓

Analogs

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Popular Name: (3-morpholinopropylamino)methylBLAHone (3-morpholinopropylamino)methylB…

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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) 2.74 8.01 -61.79 2 8 1 82 499.591 6 ↓
Hi High (pH 8-9.5) 2.74 6.65 -14.21 1 8 0 78 498.583 6 ↓
Mid Mid (pH 6-8) 2.74 8.91 -48.07 2 8 1 79 499.591 6 ↓

Analogs

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Popular Name: chloro-[(3-imidazol-1-ylpropylamino)methyl]BLAHone chloro-[(3-imidazol-1-ylpropylam…

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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) 3.69 14.21 -106.28 3 6 2 71 457.965 6 ↓
Mid Mid (pH 6-8) 3.69 13.1 -40.89 2 6 1 66 456.957 6 ↓
Mid Mid (pH 6-8) 3.69 12.59 -16.17 1 6 0 65 455.949 6 ↓

Parameters Provided:

ring.id = 1117
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 = 1117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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