UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: IG-8801 IG-8801

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-6-O Trypanosoma Brucei (cluster #6 Of 6), Other Other 5400 0.49 Functional ≤ 10μM
Z50725-4-O Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other Other 5400 0.49 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) -2.50 -3.35 -173.27 3 8 -2 148 261.107 5 ↓
Mid Mid (pH 6-8) -2.50 -4.49 -96.88 4 8 -1 145 262.115 5 ↓

Analogs

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Popular Name: Risedronate sodium Risedronate sodium

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And 36 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FPPS-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.58 Binding ≤ 10μM
Q0GKD7-1-E Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.56 Binding ≤ 10μM
Q197X6-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.59 Binding ≤ 10μM
Q8WS26-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.62 Binding ≤ 10μM
Z50418-6-O Trypanosoma Brucei (cluster #6 Of 6), Other Other 8600 0.42 Functional ≤ 10μM
Z50425-17-O Plasmodium Falciparum (cluster #17 Of 22), Other Other 1400 0.48 Functional ≤ 10μM
Z50459-5-O Leishmania Donovani (cluster #5 Of 8), Other Other 2300 0.46 Functional ≤ 10μM
Z50472-3-O Toxoplasma Gondii (cluster #3 Of 4), Other Other 490 0.52 Functional ≤ 10μM
Z50594-2-O Mus Musculus (cluster #2 Of 9), Other Other 300 0.54 Functional ≤ 10μM
Z50725-4-O Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other Other 8600 0.42 Functional ≤ 10μM
Z50759-2-O Dictyostelium Discoideum (cluster #2 Of 2), Other Other 3000 0.45 Functional ≤ 10μM
Z80954-2-O HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other Other 2400 0.46 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) -2.23 -3.55 -231.08 2 8 -3 157 280.089 4 ↓
Hi High (pH 8-9.5) -2.23 -2.31 -381.96 1 8 -4 159 279.081 4 ↓
Mid Mid (pH 6-8) -2.23 -4.53 -107.38 3 8 -2 154 281.097 4 ↓

Analogs

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Popular Name: Ibandronate sodium Ibandronate sodium

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And 33 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-2-E Squalene Synthetase (cluster #2 Of 4), Eukaryotic Eukaryotes 640 0.46 Binding ≤ 10μM
FPPS-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.47 Binding ≤ 10μM
Z50725-4-O Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other Other 960 0.44 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) -0.56 -0.37 -173.95 3 8 -2 148 317.215 9 ↓
Hi High (pH 8-9.5) -0.56 0.81 -304.39 2 8 -3 151 316.207 9 ↓
Mid Mid (pH 6-8) -0.56 -1.47 -87.19 4 8 -1 145 318.223 9 ↓

Parameters Provided:

target.name = Z50725-4-O
target.type = F10
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 'Z50725-4-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Z50725-4-O&target.type=F10&filter.purchasability=purchasable

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