UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5Z)-4-keto-5-[2-keto-1-(2-keto-2-oxido-ethyl)indolin-3-ylidene]-2-thioxo-thiazolidin-3-yl]- (2S)-2-[(5Z)-4-keto-5-[2-keto-1-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.24 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) 2.01 13.26 -104.04 0 8 -2 124 466.496 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5Z)-4-keto-5-[2-keto-1-(2-keto-2-oxido-ethyl)indolin-3-ylidene]-2-thioxo-thiazolidin-3-yl]- (2R)-2-[(5Z)-4-keto-5-[2-keto-1-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.24 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) 2.01 13.18 -99.41 0 8 -2 124 466.496 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[2-(2-carboxylatophenyl)-1,3-diketo-isoindoline-5-carbonyl]-1,3-diketo-isoindolin-2-yl]benzoate 2-[5-[2-(2-carboxylatophenyl)-1,…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.17 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) 4.54 15.4 -144.36 0 11 -2 175 558.458 6 ↓

Analogs

33752780
33752780
34690901
34690901
34847712
34847712
34847714
34847714
34861957
34861957

Draw Identity 99% 90% 80% 70%

Popular Name: {3-[3-(4-bromophenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetic acid {3-[3-(4-bromophenyl)-4-oxo-2-th…

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.26 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) 3.06 -1.48 -49.94 0 6 -1 84 474.337 3 ↓

Analogs

33321721
33321721

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3Z)-2-oxo-3-(4-oxo-2-thioxo-thiazolidin-5-ylidene)indolin-1-yl]acetic 2-[(3Z)-2-oxo-3-(4-oxo-2-thioxo-…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 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) 1.36 4.37 -94.74 0 6 -2 98 318.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[1-(carboxymethyl)-2-oxo-indolin-3-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic 3-[5-[1-(carboxymethyl)-2-oxo-in…

Find On: PubMed — Wikipedia — Google

Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.28 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) 0.49 -1.75 -97.35 0 8 -2 124 390.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-(carboxymethyl)-5-(4-fluorophenyl)-pyrrol-2-yl]propanoic 3-[1-(carboxymethyl)-5-(4-fluoro…

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 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) 1.94 10.34 -110.31 0 5 -2 85 289.262 6 ↓

Analogs

19737349
19737349
42175691
42175691
42175694
42175694

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2'-(2,2'-(Butane-1,4-diyl)bis(1H-benzo[d]-imidazole-2,1-diyl))diacetic acid 2,2'-(2,2'-(Butane-1,4-diyl)bis(…

Find On: PubMed — Wikipedia — Google

Vendors

And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.25 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) 2.28 -0.22 -108.35 0 8 -2 115 404.426 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-(carboxymethyl)-5-(4-chlorophenyl)-pyrrol-2-yl]propanoic 3-[1-(carboxymethyl)-5-(4-chloro…

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.36 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 10.79 -110.34 0 5 -2 85 305.717 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-(carboxymethyl)-5-(2-thienyl)pyrrol-2-yl]propanoic 3-[1-(carboxymethyl)-5-(2-thieny…

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.37 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) 1.56 0.73 -118.16 0 5 -2 85 277.301 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[[3-(carboxymethyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-furyl]benzoic 3-[5-[[3-(carboxymethyl)-4-oxo-2…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.28 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) 2.20 -0.25 -163.62 0 7 -2 115 387.394 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxo-1-cyclohexa-1,4-dienyl)methylene]undecanoic (2E)-2-[(4,5-dimethoxy-2-methyl-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.26 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) 5.03 11.93 -50.77 0 6 -1 93 377.457 12 ↓

Parameters Provided:

target.name = APEX1-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'APEX1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=APEX1-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results