| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 42 | No |
Popular Name: PT523 PT523
Find On: PubMed — Wikipedia — Google
CAS Numbers: 113857-87-7 , 648420-92-2
648420-92-2; D05999; Talotrexin ammonium (USAN)
| 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) | -1.11 | -10.62 | -142.86 | 7 | 15 | -2 | 254 | 571.554 | 12 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 52 | 0.24 | Binding ≤ 10μM |
| Z80025-1-O | ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other | Other | 2 | 0.29 | Functional ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 650 | 0.21 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 10 | 0.27 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 1 | 0.30 | Functional ≤ 10μM |
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z80192-1-O | KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 3 | 0.28 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 1 | 0.30 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 4 | 0.28 | Functional ≤ 10μM |
| Z80227-1-O | MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other | Other | 3 | 0.28 | Functional ≤ 10μM |
| Z80285-2-O | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other | Other | 5 | 0.28 | Functional ≤ 10μM |
| Z80354-1-O | OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 46 | 0.24 | Functional ≤ 10μM |
| Z80356-1-O | OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other | Other | 3 | 0.28 | Functional ≤ 10μM |
| Z80357-1-O | OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other | Other | 2 | 0.29 | Functional ≤ 10μM |
| Z80438-1-O | RXF 393 (Renal Carcinoma Cells) (cluster #1 Of 1), Other | Other | 9 | 0.27 | Functional ≤ 10μM |
| Z80457-1-O | SCC-25 (cluster #1 Of 1), Other | Other | 1 | 0.30 | Functional ≤ 10μM |
| Z80459-1-O | SCC-7 (cluster #1 Of 1), Other | Other | 1 | 0.30 | Functional ≤ 10μM |
| Z80468-1-O | SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other | Other | 1 | 0.30 | Functional ≤ 10μM |
| Z80485-1-O | SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other | Other | 5 | 0.28 | Functional ≤ 10μM |
| Z80488-2-O | SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other | Other | 6 | 0.27 | Functional ≤ 10μM |
| Z80551-1-O | TK-10 (Renal Carcinoma Cells) (cluster #1 Of 1), Other | Other | 10 | 0.27 | Functional ≤ 10μM |
| Z80560-1-O | U-251 (Glioma Cells) (cluster #1 Of 3), Other | Other | 5 | 0.28 | Functional ≤ 10μM |
| Z80568-1-O | UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other | Other | 25 | 0.25 | Functional ≤ 10μM |
| Z80570-3-O | UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other | Other | 2 | 0.29 | Functional ≤ 10μM |
| Z80575-1-O | UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other | Other | 6 | 0.27 | Functional ≤ 10μM |
| Z80640-1-O | 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other | Other | 1 | 0.30 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 1 | 0.30 | Functional ≤ 10μM |
| Z80711-1-O | NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other | Other | 3 | 0.28 | Functional ≤ 10μM |
| Z80834-1-O | EKVX (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other | Other | 23 | 0.25 | Functional ≤ 10μM |
| Z80874-1-O | CEM (T-cell Leukemia) (cluster #1 Of 7), Other | Other | 440 | 0.21 | Functional ≤ 10μM |
| Z80920-1-O | HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other | Other | 1 | 0.30 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z80972-1-O | HOP-92 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other | Other | 8 | 0.27 | Functional ≤ 10μM |
| Z81024-1-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other | Other | 1 | 0.30 | Functional ≤ 10μM |
| Z81054-1-O | SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other | Other | 3 | 0.28 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 5 | 0.28 | Functional ≤ 10μM |
| Z81184-1-O | LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z81245-1-O | MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 3 | 0.28 | Functional ≤ 10μM |
| Z81248-1-O | Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other | Other | 2 | 0.29 | Functional ≤ 10μM |
| Z81281-1-O | NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other | Other | 4 | 0.28 | Functional ≤ 10μM |
| Z81283-1-O | NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other | Other | 7 | 0.27 | Functional ≤ 10μM |
| Z81322-1-O | SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other | Other | 4 | 0.28 | Functional ≤ 10μM |
| Z81325-1-O | SR (Leukemia Cells) (cluster #1 Of 2), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z81331-1-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 2 | 0.29 | Functional ≤ 10μM |
| Z81335-1-O | HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 1 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 0.1 | 0.33 | Binding ≤ 1μM |
| DYR_MOUSE | P00375 | Dihydrofolate Reductase, Mouse | 0.1 | 0.33 | Binding ≤ 1μM |
| DYR_MOUSE | P00375 | Dihydrofolate Reductase, Mouse | 0.1 | 0.33 | Binding ≤ 10μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 0.1 | 0.33 | Binding ≤ 10μM |
| Z80640 | Z80640 | 786-0 (Renal Carcinoma Cells) | 0.5 | 0.31 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 0.57 | 0.31 | Functional ≤ 10μM |
| Z80025 | Z80025 | ACHN (Renal Adenocarcinoma Cells) | 0.81 | 0.30 | Functional ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 1.08 | 0.30 | Functional ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 110 | 0.23 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 9.5 | 0.27 | Functional ≤ 10μM |
| Z80834 | Z80834 | EKVX (Non-small Cell Lung Carcinoma Cells) | 23 | 0.25 | Functional ≤ 10μM |
| Z80920 | Z80920 | HCC 2998 (Colon Adenocarcinoma Cells) | 1.3 | 0.30 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 0.18 | 0.32 | Functional ≤ 10μM |
| Z81335 | Z81335 | HCT-15 (Colon Adenocarcinoma Cells) | 0.6 | 0.31 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 0.41 | 0.31 | Functional ≤ 10μM |
| Z80972 | Z80972 | HOP-92 (Non-small Cell Lung Carcinoma Cells) | 7.5 | 0.27 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 1.2 | 0.30 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 0.3 | 0.32 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 2.9 | 0.28 | Functional ≤ 10μM |
| Z80192 | Z80192 | KM12 (Colon Adenocarcinoma Cells) | 2.2 | 0.29 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 0.75 | 0.30 | Functional ≤ 10μM |
| Z81184 | Z81184 | LOX IMVI (Melanoma Cells) | 0.23 | 0.32 | Functional ≤ 10μM |
| Z81248 | Z81248 | Malme-3M (Melanoma Cells) | 2 | 0.29 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 0.7 | 0.31 | Functional ≤ 10μM |
| Z80227 | Z80227 | MCF7-ADR (Breast Carcinoma Cells) | 2.7 | 0.29 | Functional ≤ 10μM |
| Z81245 | Z81245 | MDA-MB-435 (Breast Carcinoma Cells) | 3.1 | 0.28 | Functional ≤ 10μM |
| Z80285 | Z80285 | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) | 5.2 | 0.28 | Functional ≤ 10μM |
| Z81281 | Z81281 | NCI-H23 (Non-small Cell Lung Carcinoma Cells) | 2.6 | 0.29 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 0.43 | 0.31 | Functional ≤ 10μM |
| Z81283 | Z81283 | NCI-H522 (Non-small Cell Lung Carcinoma Cells) | 23 | 0.25 | Functional ≤ 10μM |
| Z80711 | Z80711 | NCI/ADR-RES (Breast Carcinoma Cells) | 2.7 | 0.29 | Functional ≤ 10μM |
| Z80354 | Z80354 | OVCAR-3 (Ovarian Adenocarcinoma Cells) | 46 | 0.24 | Functional ≤ 10μM |
| Z80356 | Z80356 | OVCAR-5 (Ovarian Adenocarcinoma Cells) | 1 | 0.30 | Functional ≤ 10μM |
| Z80357 | Z80357 | OVCAR-8 (Ovarian Adenocarcinoma Cells) | 0.53 | 0.31 | Functional ≤ 10μM |
| Z80438 | Z80438 | RXF 393 (Renal Carcinoma Cells) | 8.6 | 0.27 | Functional ≤ 10μM |
| Z80457 | Z80457 | SCC-25 | 0.3 | 0.32 | Functional ≤ 10μM |
| Z80459 | Z80459 | SCC-7 | 0.89 | 0.30 | Functional ≤ 10μM |
| Z81054 | Z81054 | SF-268 (Glioblastoma Cells) | 0.73 | 0.30 | Functional ≤ 10μM |
| Z80468 | Z80468 | SF-295 (Glioblastoma Cells) | 0.51 | 0.31 | Functional ≤ 10μM |
| Z81322 | Z81322 | SF-539 (Glioblastoma Cells) | 2.3 | 0.29 | Functional ≤ 10μM |
| Z80485 | Z80485 | SK-MEL-28 (Melanoma Cells) | 4.6 | 0.28 | Functional ≤ 10μM |
| Z80488 | Z80488 | SK-MEL-5 (Melanoma Cells) | 4.7 | 0.28 | Functional ≤ 10μM |
| Z81325 | Z81325 | SR (Leukemia Cells) | 0.42 | 0.31 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 1.9 | 0.29 | Functional ≤ 10μM |
| Z80551 | Z80551 | TK-10 (Renal Carcinoma Cells) | 9.6 | 0.27 | Functional ≤ 10μM |
| Z80560 | Z80560 | U-251 (Glioma Cells) | 5.2 | 0.28 | Functional ≤ 10μM |
| Z80568 | Z80568 | UACC-257 (Melanoma Cells) | 25 | 0.25 | Functional ≤ 10μM |
| Z80570 | Z80570 | UACC-62 (Melanoma Cells) | 0.56 | 0.31 | Functional ≤ 10μM |
| Z80575 | Z80575 | UO-31 (Renal Carcinoma Cells) | 5.5 | 0.28 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Metabolism of folate and pterines | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
No pre-computed analogs available. Try a structural similarity search.