| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 21 | No |
| 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) | 0.28 | 0.73 | -32.06 | 1 | 3 | 1 | 36 | 271.299 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK4-2-E | Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 550 | 0.42 | Binding ≤ 10μM |
| CDK6-1-E | Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3400 | 0.36 | Binding ≤ 10μM |
| Z50426-1-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other | Other | 184 | 0.45 | Functional ≤ 10μM |
| Z50725-7-O | Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other | Other | 630 | 0.41 | Functional ≤ 10μM |
| Z80021-2-O | A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other | Other | 5200 | 0.35 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 4900 | 0.35 | Functional ≤ 10μM |
| Z80192-1-O | KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 4600 | 0.36 | Functional ≤ 10μM |
| Z80214-1-O | M14 (Melanoma Cells) (cluster #1 Of 3), Other | Other | 920 | 0.40 | Functional ≤ 10μM |
| Z80354-1-O | OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 1500 | 0.39 | Functional ≤ 10μM |
| Z80485-1-O | SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other | Other | 9300 | 0.34 | Functional ≤ 10μM |
| Z80488-1-O | SK-MEL-5 (Melanoma Cells) (cluster #1 Of 3), Other | Other | 2000 | 0.38 | Functional ≤ 10μM |
| Z80498-1-O | SN12C (Renal Carcinoma Cells) (cluster #1 Of 3), Other | Other | 4200 | 0.36 | Functional ≤ 10μM |
| Z80559-1-O | U251 (cluster #1 Of 3), Other | Other | 3600 | 0.36 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 4200 | 0.36 | Functional ≤ 10μM |
| Z80889-1-O | NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other | Other | 5000 | 0.35 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 600 | 0.41 | Functional ≤ 10μM |
| Z81024-1-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other | Other | 4200 | 0.36 | Functional ≤ 10μM |
| Z81245-3-O | MDA-MB-435 (Breast Carcinoma Cells) (cluster #3 Of 6), Other | Other | 560 | 0.42 | Functional ≤ 10μM |
| Z81246-2-O | MDA-N (Breast Carcinoma Cells) (cluster #2 Of 2), Other | Other | 560 | 0.42 | Functional ≤ 10μM |
| Z81248-1-O | Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other | Other | 360 | 0.43 | Functional ≤ 10μM |
| Z81280-1-O | NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other | Other | 9600 | 0.33 | Functional ≤ 10μM |
| Z81281-2-O | NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 5), Other | Other | 4500 | 0.36 | Functional ≤ 10μM |
| Z81283-1-O | NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other | Other | 4500 | 0.36 | Functional ≤ 10μM |
| Z81331-1-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 3700 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK4_HUMAN | P11802 | Cyclin-dependent Kinase 4, Human | 350 | 0.43 | Binding ≤ 1μM |
| CDK4_HUMAN | P11802 | Cyclin-dependent Kinase 4, Human | 350 | 0.43 | Binding ≤ 10μM |
| CDK6_HUMAN | Q00534 | Cyclin-dependent Kinase 6, Human | 3400 | 0.36 | Binding ≤ 10μM |
| Z80021 | Z80021 | A498 (Renal Carcinoma Cells) | 5200 | 0.35 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 4200 | 0.36 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 4900 | 0.35 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 600 | 0.41 | Functional ≤ 10μM |
| Z80192 | Z80192 | KM12 (Colon Adenocarcinoma Cells) | 4600 | 0.36 | Functional ≤ 10μM |
| Z80214 | Z80214 | M14 (Melanoma Cells) | 920 | 0.40 | Functional ≤ 10μM |
| Z81248 | Z81248 | Malme-3M (Melanoma Cells) | 360 | 0.43 | Functional ≤ 10μM |
| Z81245 | Z81245 | MDA-MB-435 (Breast Carcinoma Cells) | 560 | 0.42 | Functional ≤ 10μM |
| Z81246 | Z81246 | MDA-N (Breast Carcinoma Cells) | 560 | 0.42 | Functional ≤ 10μM |
| Z81280 | Z81280 | NCI-H226 (Non-small Cell Lung Carcinoma Cells) | 9600 | 0.33 | Functional ≤ 10μM |
| Z81281 | Z81281 | NCI-H23 (Non-small Cell Lung Carcinoma Cells) | 4500 | 0.36 | Functional ≤ 10μM |
| Z80889 | Z80889 | NCI-H322M (Non-small Cell Lung Carcinoma Cells) | 5000 | 0.35 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 4200 | 0.36 | Functional ≤ 10μM |
| Z81283 | Z81283 | NCI-H522 (Non-small Cell Lung Carcinoma Cells) | 4500 | 0.36 | Functional ≤ 10μM |
| Z80354 | Z80354 | OVCAR-3 (Ovarian Adenocarcinoma Cells) | 1500 | 0.39 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 184 | 0.45 | Functional ≤ 10μM |
| Z80485 | Z80485 | SK-MEL-28 (Melanoma Cells) | 9300 | 0.34 | Functional ≤ 10μM |
| Z80488 | Z80488 | SK-MEL-5 (Melanoma Cells) | 2000 | 0.38 | Functional ≤ 10μM |
| Z80498 | Z80498 | SN12C (Renal Carcinoma Cells) | 4200 | 0.36 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 3700 | 0.36 | Functional ≤ 10μM |
| Z50725 | Z50725 | Trypanosoma Brucei Rhodesiense | 630 | 0.41 | Functional ≤ 10μM |
| Z80559 | Z80559 | U251 | 3600 | 0.36 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Cyclin D associated events in G1 | |
| Meiotic recombination | |
| Oncogene Induced Senescence | |
| Oxidative Stress Induced Senescence | |
| RMTs methylate histone arginines | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Transcriptional regulation of white adipocyte differentiation | |
| Ubiquitin-dependent degradation of Cyclin D1 |
No pre-computed analogs available. Try a structural similarity search.