UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-(2-chlorophenyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]methanesulfonamide N-[5-(2-chlorophenyl)-2,10-dihyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 200 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 24 0.41 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 24 0.41 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 24 0.41 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 24 0.41 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 24 0.41 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 24 0.41 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 200 0.36 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) 3.37 3.94 -43.28 2 7 -1 106 386.844 3 ↓
Mid Mid (pH 6-8) 3.37 3.88 -13.96 3 7 0 104 387.852 3 ↓
Lo Low (pH 4.5-6) 3.37 4.04 -43.52 4 7 1 105 388.86 3 ↓

Parameters Provided:

ring.id = 367217
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 = 367217 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=367217&filter.purchasability=annotated

Embed Link to Results