UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-chloro-3-nitro-phenyl)prop-2-enoyl]benzoic 4-[(E)-2-[(4-bromophenyl)methyls…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1Z199-1-E BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.22 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 700 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 10000 0.22 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 700 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) 6.95 16.13 -51.02 0 6 -1 103 531.791 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1,3-bis(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]prop-2-en-1-one (E)-1,3-bis(4-chlorophenyl)-2-[(…

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) 7.65 15.33 -7.66 0 1 0 17 433.787 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitro-phenyl)-1-(4-nitrophenyl)prop-2-en-1-one (E)-2-[(4-bromophenyl)methylsulf…

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) 6.10 14.01 -16.47 1 8 0 129 515.341 8 ↓
Mid Mid (pH 6-8) 6.10 14.97 -49.42 0 8 -1 132 514.333 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (E)-1-(4-chlorophenyl)-2-[(4-flu…

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) 6.35 12.42 -10.84 0 4 0 45 472.965 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-nitro-phenyl)prop-2-en- (E)-2-[(4-bromophenyl)methylsulf…

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) 5.57 8.86 -16.05 3 7 0 124 502.342 7 ↓
Hi High (pH 8-9.5) 5.57 10.64 -98.92 1 7 -2 129 500.326 7 ↓
Mid Mid (pH 6-8) 5.57 9.87 -53.92 2 7 -1 126 501.334 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitro-phenyl)prop-2-en-1-on (E)-1-(4-chlorophenyl)-2-[(2-chl…

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) 6.64 13.59 -12.6 1 5 0 83 460.338 7 ↓
Mid Mid (pH 6-8) 6.64 14.58 -49.84 0 5 -1 86 459.33 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1- (E)-1-(4-chlorophenyl)-2-[(3,4-d…

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) 7.47 13.32 -10.86 0 4 0 45 523.865 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-3-(4-chloro-3-nitro-phenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic 4-[(E)-3-(4-chloro-3-nitro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1Z199-1-E BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.25 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 500 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 2500 0.25 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 500 0.28 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) 6.30 15.57 -51.75 0 6 -1 103 470.885 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitro-phenyl)prop-2-enoyl]-N-(2-diethylaminoe 4-[(E)-2-[(4-bromophenyl)methyls…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1Z199-1-E BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.23 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 500 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 500 0.23 Binding ≤ 1μM
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 500 0.23 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 500 0.23 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) 6.50 17.08 -51.94 2 7 1 96 615.545 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitro-phenyl)prop-2-en-1-on (E)-1-(4-chlorophenyl)-2-[(4-chl…

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) 6.68 13.68 -12.86 1 5 0 83 460.338 7 ↓
Mid Mid (pH 6-8) 6.68 14.67 -48.91 0 5 -1 86 459.33 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxy-phenyl)-3-(3-hydroxy-4-nitro-phenyl)prop (E)-2-[(4-bromophenyl)methylsulf…

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) 6.73 12.06 -15.45 2 6 0 103 520.788 7 ↓
Hi High (pH 8-9.5) 6.73 14.03 -107.04 0 6 -2 109 518.772 7 ↓
Mid Mid (pH 6-8) 6.73 13.05 -52.19 1 6 -1 106 519.78 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-fluoro-3-nitro-phenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one (E)-3-(4-fluoro-3-nitro-phenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1Z199-1-E BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 600 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 2500 0.26 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 600 0.29 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) 6.04 14.73 -13.71 0 4 0 63 429.419 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(3-chloro-4-nitro-phenyl)-3-(3-hydroxy-4-nitro-phenyl)prop-2 (E)-2-[(4-bromophenyl)methylsulf…

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) 6.70 14.36 -18.83 1 8 0 129 549.786 8 ↓
Mid Mid (pH 6-8) 6.70 15.35 -52 0 8 -1 132 548.778 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2-(p-tolylmethylsulfanyl)prop-2-en-1-one (E)-1-(4-chlorophenyl)-3-(3,5-di…

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) 8.07 16.1 -6.69 0 1 0 17 447.814 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(4-dimethylaminophenyl)prop-2-en-1-o (E)-1-(4-chlorophenyl)-2-[(3,4-d…

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) 7.72 15.74 -9.18 0 2 0 20 476.856 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-hydroxy-4-nitro-phenyl)-1-(4-nitrophenyl)prop-2-en-1-one (E)-2-[(4-bromophenyl)methylsulf…

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) 6.10 13.99 -17.46 1 8 0 129 515.341 8 ↓
Mid Mid (pH 6-8) 6.10 14.97 -51.22 0 8 -1 132 514.333 8 ↓

Parameters Provided:

ring.id = 364891
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 = 364891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=364891&filter.purchasability=annotated

Embed Link to Results