UCSF
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Analogs

3981484
3981484
34037882
34037882

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Popular Name: 2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine 2-[Trans-(4-Aminocyclohexyl)Amin…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 52 0.34 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 52 0.34 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 52 0.34 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 48 0.34 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 48 0.34 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.34 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 48 0.34 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 3600 0.25 Binding ≤ 10μM
Z100085-1-O DMS-114 (Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 1200 0.28 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 1400 0.27 Functional ≤ 10μM
Z80166-12-O HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other Other 2400 0.26 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1400 0.27 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1100 0.28 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 2100 0.26 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 2500 0.26 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 5800 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 52 0.34 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 48 0.34 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 48 0.34 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 48 0.34 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 52 0.34 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 52 0.34 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 52 0.34 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 52 0.34 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 48 0.34 Binding ≤ 10μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 3600 0.25 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 48 0.34 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 48 0.34 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 52 0.34 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 52 0.34 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 52 0.34 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 2100 0.26 Functional ≤ 10μM
Z100085 Z100085 DMS-114 (Lung Carcinoma Cells) 1200 0.28 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 1400 0.27 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 5800 0.24 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2400 0.26 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1400 0.27 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 2500 0.26 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1100 0.28 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) 3.87 -5.85 -50.04 5 7 1 95 406.558 6 ↓

Parameters Provided:

ring.id = 245171
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 = 245171 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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