UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3940470
3940470
37015738
37015738
37015739
37015739
37015742
37015742
37015757
37015757

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Popular Name: Pomalidomide Pomalidomide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other Other 13 0.55 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other Other 93 0.49 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 25 0.53 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 73 0.50 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) -0.54 -3.54 -13.7 3 7 0 111 273.248 1 ↓

Analogs

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Popular Name: Ridogrel Ridogrel

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5200 0.28 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.27 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 3300 0.30 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2830 0.30 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) 3.32 3.26 -51.83 0 5 -1 74 365.331 9 ↓

Analogs

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Popular Name: MK-886 MK-886

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AL5AP-1-E 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.33 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 90 0.31 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 1100 0.26 Binding ≤ 10μM
PGES2-1-E Prostaglandin E Synthase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.25 Binding ≤ 10μM
PTGES-1-E Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.24 Binding ≤ 10μM
AL5AP-1-E 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.28 Functional ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 5 0.36 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.25 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 3 0.37 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.23 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 50 0.32 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 200 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) 8.31 17.19 -45.93 0 3 -1 45 471.086 8 ↓

Analogs

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Popular Name: Rgdv Rgdv

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.23 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.23 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 6000 0.24 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 10000 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) -4.79 0.21 -176.06 11 14 0 259 445.477 15 ↓
Hi High (pH 8-9.5) -4.79 0.11 -139.7 10 14 -1 257 444.469 15 ↓
Lo Low (pH 4.5-6) -4.79 -1.54 -133.75 12 14 1 256 446.485 15 ↓

Analogs

37015738
37015738
37015739
37015739
37015742
37015742
37015757
37015757
37015758
37015758

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Popular Name: Pomalidomide Pomalidomide

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And 18 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other Other 13 0.55 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 25 0.53 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) -0.54 -3.29 -15.9 3 7 0 111 273.248 1 ↓

Analogs

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Popular Name: RO-48-3657 RO-48-3657

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.33 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.33 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 38 0.35 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 38 0.35 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 72 0.33 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 38 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) -0.86 4.16 -46.86 5 10 1 143 421.474 10 ↓
Ref Reference (pH 7) -0.99 4.3 -19.23 4 10 0 144 420.466 9 ↓
Mid Mid (pH 6-8) -0.86 5.25 -32.88 4 10 0 146 420.466 10 ↓

Analogs

39127700
39127700
39127704
39127704
39127718
39127718
39127724
39127724
39127726
39127726

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Popular Name: 6-Benzothiazolol, 2-(ethylamino)-5,7-dimethyl-4-(3-pyridinylmethyl)- 6-Benzothiazolol, 2-(ethylamino)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 910 0.38 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
LOX5-2-E Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 100 0.45 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 560 0.40 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) 3.89 6.05 -8.81 2 4 0 58 313.426 4 ↓
Lo Low (pH 4.5-6) 3.89 6.34 -37.24 3 4 1 59 314.434 4 ↓

Analogs

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Popular Name: Orbofiban Orbofiban

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 68 0.39 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 68 0.39 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.38 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.38 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 362 0.35 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) -0.50 -5.37 -56.05 6 9 1 139 362.41 8 ↓

Analogs

37015742
37015742
37015778
37015778

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Popular Name: Lenalidomide Lenalidomide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 480 0.47 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) -0.78 1.16 -21.16 3 6 0 93 259.265 1 ↓

Analogs

37015742
37015742
37015772
37015772
37015773
37015773
37015774
37015774

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Popular Name: Lenalidomide Lenalidomide

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And 39 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 480 0.47 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) -0.78 0.69 -13.77 3 6 0 93 259.265 1 ↓

Parameters Provided:

target.name = Z50587-1-O
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 'Z50587-1-O' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Z50587-1-O&target.type=B10&filter.purchasability=purchasable

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