UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3959
3959

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Popular Name: BW-301U BW-301U

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 38 0.43 Binding ≤ 10μM
O30463-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 1 0.53 Binding ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 43 0.43 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 2 0.51 Binding ≤ 10μM
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 20 0.45 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 68 0.42 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 21 0.45 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 55 0.42 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 48 0.43 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 30 0.44 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 24 0.44 Functional ≤ 10μM
Z80815-1-O D54 Cell Line (cluster #1 Of 1), Other Other 230 0.39 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 260 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 1 0.53 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 10 0.47 Binding ≤ 1μM
DYR_CANAX P22906 Dihydrofolate Reductase, Canax 1.9 0.51 Binding ≤ 1μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 0.143 0.57 Binding ≤ 1μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 11 0.46 Binding ≤ 1μM
DYR_YEAST P07807 Dihydrofolate Reductase, Yeast 31 0.44 Binding ≤ 1μM
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 1.5 0.51 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 0.1 0.58 Binding ≤ 1μM
O30463_MYCAV O30463 Dihydrofolate Reductase, Mycav 0.61 0.54 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 1 0.53 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 10 0.47 Binding ≤ 10μM
DYR_CANAX P22906 Dihydrofolate Reductase, Canax 1.9 0.51 Binding ≤ 10μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 0.143 0.57 Binding ≤ 10μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 11 0.46 Binding ≤ 10μM
DYR_YEAST P07807 Dihydrofolate Reductase, Yeast 31 0.44 Binding ≤ 10μM
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 1.5 0.51 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 0.1 0.58 Binding ≤ 10μM
O30463_MYCAV O30463 Dihydrofolate Reductase, Mycav 0.61 0.54 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 24 0.44 Functional ≤ 10μM
Z80815 Z80815 D54 Cell Line 230 0.39 Functional ≤ 10μM
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 68 0.42 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 260 0.38 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 21 0.45 Functional ≤ 10μM
Z50339 Z50339 Pneumocystis Carinii 0.1 0.58 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 0.1 0.58 Functional ≤ 10μM
Z80563 Z80563 U-373 MG ( Glioblastoma Cells) 55 0.42 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 48 0.43 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 30 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) 2.41 -3.63 -16.02 4 7 0 109 325.372 4 ↓
Mid Mid (pH 6-8) 2.41 -3.41 -41.04 5 7 1 110 326.38 4 ↓
Mid Mid (pH 6-8) 2.41 -3.4 -28.87 5 7 1 110 326.38 4 ↓

Parameters Provided:

ring.id = 420
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 = 420 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=420&filter.purchasability=annotated

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