| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 33 | Yes |
Popular Name: Methotrexate Methotrexate
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 133073-73-1 , 133073-73-1; 51865-79-3; 59-05-2 , 15475-56-6 , 432545-63-6 , 59-05-2 , 60388-53-6 , 7413-34-5 , 7532-04-9 , [133073-73-1] , [15475-56-6] , [59-05-2] , [7413-34-5] , [7532-04-9]
(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid
(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioicacid
(S)-2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid
15475-56-6; D02115; Methotrexate sodium; Trexall (TN)
4-Amino-10-methylfolic acid hydrate
4-carboxy-2-({4-[[(2,4-diaminopteridin-6-yl)methyl](methyl)amino]benzoyl}amino)butanoate
60388-53-6; Amethopterin (R,S); Prestwick_753
CL-14377; TCMDC-123832; TCMDC-125488; TCMDC-125858
CPD000449324; L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS]
Emtexate; Ledertrexate; Rheumatrex
Emtexate; Ledertrexate; Rheumatrex; Trexall
INN); Methotrexate Sodium (FDA)
L(+)-Amethopterin hydrate, 99%
L-Glutamic acid,N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, hydrate (9CI)
Methotrexate Sodium (FDA); Methotrexate (BAN
Methotrexate, Rheumatrex, Trexall
methotrexate; methotrexatum; metotrexato
N-Bismethylpteroylglutamic Acid
Sodium (S)-4-carboxy-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)butanoate
| 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) | -1.97 | 6.06 | -125.84 | 5 | 13 | -2 | 216 | 452.431 | 9 | ↓ |
| Lo Low (pH 4.5-6) | -1.97 | 6.52 | -124.82 | 6 | 13 | -1 | 217 | 453.439 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Antineoplastic and antipsoriatic agent | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 1.71e-01 g/l | DrugBank-approved |
| Mp [°C] | 195 | Acros Organics |
| MP | 195 - 197 | Enamine Building Blocks |
| MP | 195...197 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| UniProt Database Links | AB4C_ARATH; ABCCB_HUMAN; ABCG2_HUMAN; DYR21_ECOLX; DYR22_ECOLX; DYR23_ECOLX; DYR_ECOLI; DYR_HELVI; DYR_LACCA; DYR_MESAU; ENT1_ARATH; ENT3_ARATH; ENT4_ARATH; ENT6_ARATH; ENT8_ARATH; FBT1_ARATH; FBT_SYNY3; FOLC_HUMAN; FOLM_ECOLI; GSHB_ECOLI; MDR_LEITA; MRP1 | ChEBI |
| Notes | An antineoplastic agent which acts as an antimetaboliteof folic acid | Apollo Scientific Bioactives |
| Indications | anticancer, arthritis, psoriasis, medical abortion | KeyOrganics Bioactives |
| biological_use | Antineoplastic and antipsoriatic agent | IBScreen Bioactives IBScreen Bioactives |
| Therapy | antineoplastic, antirheumatic, folic acid antagonist | SMDC Iconix |
| Target | DHFR | Selleck Chemicals |
| mechanism | Dihydrofolate reductase inhibitor | IBScreen Bioactives |
| Patent Database Links | EP0819433; EP0970694; EP0984012; EP1104760; EP1110552; EP1176140; EP1180369; EP1229034; EP1231209; EP1243276; EP1310488; EP1348707; EP1468989; EP1471054; EP1475094; EP1498127; EP1508331; EP1516597; EP1537858; EP1538164; EP1541142; EP1543839; EP1552841; EP | ChEBI |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| H phrase | H301: Toxic if swallowed; H340: May cause genetic defects; H360D: May damage the unborn child | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101662; 3 water | NIH Clinical Collection via PubChem |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention | Acros Organics |
| R phrase | R46: May cause heritable genetic damage. | Acros Organics |
| R phrase | R46: May cause heritable genetic damage.; R61: May cause harm to the unborn child.; R25: Toxic if swallowed. | Acros Organics |
| S phrase | S53: Avoid exposure - obtain special instructions before use. | Acros Organics |
| S phrase | S53: Avoid exposure - obtain special instructions before use.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S28A: After contact with skin, wash immediately with plenty of water. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101662; SALT: 3 water | NIH Clinical Collection via PubChem |
| Hazard | T: Toxic | Acros Organics |
| biological_use | Used in the treatment of rheumatoid arthritis. | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| B0BL08-1-B | Dihydrofolate Reductase (cluster #1 Of 1), Bacterial | Bacteria | 9 | 0.34 | Binding ≤ 10μM |
| DYR-1-B | Dihydrofolate Reductase (cluster #1 Of 4), Bacterial | Bacteria | 7 | 0.35 | Binding ≤ 10μM |
| DYR-1-B | Dihydrofolate Reductase (cluster #1 Of 4), Bacterial | Bacteria | 9 | 0.34 | Binding ≤ 10μM |
| DYR1-1-B | Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial | Bacteria | 7 | 0.35 | Binding ≤ 10μM |
| DYR1-1-B | Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial | Bacteria | 9 | 0.34 | Binding ≤ 10μM |
| Q81R22-1-B | Dihydrofolate Reductase (cluster #1 Of 1), Bacterial | Bacteria | 15 | 0.33 | Binding ≤ 10μM |
| TYSY-1-B | Thymidylate Synthase (cluster #1 Of 1), Bacterial | Bacteria | 1800 | 0.24 | Binding ≤ 10μM |
| DYR-1-B | Dihydrofolate Reductase (cluster #1 Of 1), Bacterial | Bacteria | 26 | 0.32 | Functional ≤ 10μM |
| DRTS-1-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 11 | 0.34 | Binding ≤ 10μM |
| DRTS-1-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 33 | 0.32 | Binding ≤ 10μM |
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.36 | Binding ≤ 10μM |
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5 | 0.35 | Binding ≤ 10μM |
| FOLC-1-E | Folylpoly-gamma-glutamate Synthetase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3200 | 0.23 | Binding ≤ 10μM |
| PTR1-1-E | Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 39 | 0.31 | Binding ≤ 10μM |
| S19A1-1-E | Folate Transporter 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3500 | 0.23 | Binding ≤ 10μM |
| TYSY-1-E | Thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3600 | 0.23 | Binding ≤ 10μM |
| DYR-1-F | Dihydrofolate Reductase (cluster #1 Of 1), Fungal | Fungi | 880 | 0.26 | Binding ≤ 10μM |
| Z103204-2-O | A427 (cluster #2 Of 4), Other | Other | 5520 | 0.22 | Functional ≤ 10μM |
| Z50266-1-O | Enterococcus Faecium (cluster #1 Of 1), Other | Other | 90 | 0.30 | Functional ≤ 10μM |
| Z50362-1-O | Lactobacillus Casei (cluster #1 Of 1), Other | Other | 6 | 0.35 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 85 | 0.30 | Functional ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 6600 | 0.22 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 4200 | 0.23 | Functional ≤ 10μM |
| Z80001-1-O | 143B (cluster #1 Of 2), Other | Other | 9 | 0.34 | Functional ≤ 10μM |
| Z80008-1-O | 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other | Other | 16 | 0.33 | Functional ≤ 10μM |
| Z80025-1-O | ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other | Other | 40 | 0.31 | Functional ≤ 10μM |
| Z80054-1-O | Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 1100 | 0.25 | Functional ≤ 10μM |
| Z80063-1-O | CCRF S-180 (cluster #1 Of 1), Other | Other | 10 | 0.34 | Functional ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 8 | 0.34 | Functional ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 620 | 0.26 | Functional ≤ 10μM |
| Z80099-1-O | COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other | Other | 870 | 0.26 | Functional ≤ 10μM |
| Z80112-1-O | DAN-G (cluster #1 Of 2), Other | Other | 77 | 0.30 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 45 | 0.31 | Functional ≤ 10μM |
| Z80132-1-O | EL4 (Thymoma Cells) (cluster #1 Of 2), Other | Other | 1570 | 0.25 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other | Other | 7 | 0.35 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other | Other | 8 | 0.34 | Functional ≤ 10μM |
| Z80166-12-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other | Other | 4400 | 0.23 | Functional ≤ 10μM |
| Z80171-1-O | HuTu80 (cluster #1 Of 1), Other | Other | 9 | 0.34 | Functional ≤ 10μM |
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 26 | 0.32 | Functional ≤ 10μM |
| Z80192-1-O | KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 42 | 0.31 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 10 | 0.34 | Functional ≤ 10μM |
| Z80214-1-O | M14 (Melanoma Cells) (cluster #1 Of 3), Other | Other | 32 | 0.32 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 900 | 0.26 | Functional ≤ 10μM |
| Z80227-1-O | MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other | Other | 78 | 0.30 | Functional ≤ 10μM |
| Z80285-2-O | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other | Other | 28 | 0.32 | Functional ≤ 10μM |
| Z80354-1-O | OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 400 | 0.27 | Functional ≤ 10μM |
| Z80356-1-O | OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other | Other | 980 | 0.25 | Functional ≤ 10μM |
| Z80357-1-O | OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other | Other | 31 | 0.32 | Functional ≤ 10μM |
| Z80362-8-O | P388 (Lymphoma Cells) (cluster #8 Of 8), Other | Other | 66 | 0.30 | Functional ≤ 10μM |
| Z80390-3-O | PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other | Other | 27 | 0.32 | Functional ≤ 10μM |
| Z80407-1-O | R1 (cluster #1 Of 1), Other | Other | 720 | 0.26 | Functional ≤ 10μM |
| Z80408-1-O | R1-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other | Other | 985 | 0.25 | Functional ≤ 10μM |
| Z80409-1-O | R2 (cluster #1 Of 1), Other | Other | 216 | 0.28 | Functional ≤ 10μM |
| Z80409-1-O | R2 (cluster #1 Of 1), Other | Other | 2600 | 0.24 | Functional ≤ 10μM |
| Z80410-1-O | R2-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other | Other | 2630 | 0.24 | Functional ≤ 10μM |
| Z80411-1-O | R30dm-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other | Other | 18 | 0.33 | Functional ≤ 10μM |
| Z80414-1-O | Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other | Other | 40 | 0.31 | Functional ≤ 10μM |
| Z80433-1-O | RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other | Other | 33 | 0.32 | Functional ≤ 10μM |
| Z80443-1-O | S180 (Sarcoma Cells) (cluster #1 Of 1), Other | Other | 5 | 0.35 | Functional ≤ 10μM |
| Z80455-1-O | SCC-15 (cluster #1 Of 1), Other | Other | 580 | 0.26 | Functional ≤ 10μM |
| Z80457-1-O | SCC-25 (cluster #1 Of 1), Other | Other | 8 | 0.34 | Functional ≤ 10μM |
| Z80459-1-O | SCC-7 (cluster #1 Of 1), Other | Other | 6 | 0.35 | Functional ≤ 10μM |
| Z80468-1-O | SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other | Other | 36 | 0.32 | Functional ≤ 10μM |
| Z80488-2-O | SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other | Other | 87 | 0.30 | Functional ≤ 10μM |
| Z80526-1-O | SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 15 | 0.33 | Functional ≤ 10μM |
| Z80560-1-O | U-251 (Glioma Cells) (cluster #1 Of 3), Other | Other | 63 | 0.31 | Functional ≤ 10μM |
| Z80563-1-O | U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other | Other | 12 | 0.34 | Functional ≤ 10μM |
| Z80565-1-O | U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other | Other | 22 | 0.32 | Functional ≤ 10μM |
| Z80568-1-O | UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other | Other | 790 | 0.26 | Functional ≤ 10μM |
| Z80570-3-O | UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other | Other | 28 | 0.32 | Functional ≤ 10μM |
| Z80575-1-O | UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other | Other | 191 | 0.29 | Functional ≤ 10μM |
| Z80583-1-O | Vero (Kidney Cells) (cluster #1 Of 7), Other | Other | 9 | 0.34 | Functional ≤ 10μM |
| Z80640-1-O | 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other | Other | 33 | 0.32 | Functional ≤ 10μM |
| Z80657-1-O | A253 Cell Line (cluster #1 Of 1), Other | Other | 3000 | 0.23 | Functional ≤ 10μM |
| Z80682-11-O | A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other | Other | 5 | 0.35 | Functional ≤ 10μM |
| Z80682-11-O | A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other | Other | 37 | 0.32 | Functional ≤ 10μM |
| Z80711-1-O | NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other | Other | 78 | 0.30 | Functional ≤ 10μM |
| Z80752-1-O | Carcinoma Cell Line (cluster #1 Of 1), Other | Other | 15 | 0.33 | Functional ≤ 10μM |
| Z80789-1-O | Colon 38 (cluster #1 Of 1), Other | Other | 66 | 0.30 | Functional ≤ 10μM |
| Z80815-1-O | D54 Cell Line (cluster #1 Of 1), Other | Other | 16 | 0.33 | Functional ≤ 10μM |
| Z80830-1-O | Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other | Other | 13 | 0.33 | Functional ≤ 10μM |
| Z80847-1-O | FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other | Other | 31 | 0.32 | Functional ≤ 10μM |
| Z80874-1-O | CEM (T-cell Leukemia) (cluster #1 Of 7), Other | Other | 9740 | 0.21 | Functional ≤ 10μM |
| Z80890-1-O | H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other | Other | 906 | 0.26 | Functional ≤ 10μM |
| Z80893-1-O | H35 (Reuber Hepatoma Cells) (cluster #1 Of 1), Other | Other | 10 | 0.34 | Functional ≤ 10μM |
| Z80920-1-O | HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other | Other | 110 | 0.30 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 30 | 0.32 | Functional ≤ 10μM |
| Z81017-1-O | WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 25 | 0.32 | Functional ≤ 10μM |
| Z81024-1-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other | Other | 10 | 0.34 | Functional ≤ 10μM |
| Z81054-1-O | SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other | Other | 52 | 0.31 | Functional ≤ 10μM |
| Z81065-1-O | IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other | Other | 65 | 0.30 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 6 | 0.35 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 6 | 0.35 | Functional ≤ 10μM |
| Z81184-1-O | LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other | Other | 26 | 0.32 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 100 | 0.30 | Functional ≤ 10μM |
| Z81281-1-O | NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other | Other | 43 | 0.31 | Functional ≤ 10μM |
| Z81283-1-O | NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other | Other | 450 | 0.27 | Functional ≤ 10μM |
| Z81322-1-O | SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other | Other | 35 | 0.32 | Functional ≤ 10μM |
| Z81325-1-O | SR (Leukemia Cells) (cluster #1 Of 2), Other | Other | 33 | 0.32 | Functional ≤ 10μM |
| Z81331-1-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 33 | 0.32 | Functional ≤ 10μM |
| Z81335-1-O | HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 30 | 0.32 | Functional ≤ 10μM |
| Z80253-1-O | MEF (Embryonic Fibroblast Cells) (cluster #1 Of 2), Other | Other | 120 | 0.29 | ADME/T ≤ 10μM |
| Z80409-1-O | R2 (cluster #1 Of 1), Other | Other | 216 | 0.28 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q81R22_BACAN | Q81R22 | Dihydrofolate Reductase, Bacan | 12.2 | 0.34 | Binding ≤ 1μM |
| B0BL08_ECOLX | B0BL08 | Dihydrofolate Reductase, Ecolx | 8.8 | 0.34 | Binding ≤ 1μM |
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 11 | 0.34 | Binding ≤ 1μM |
| DYR_PNECA | P16184 | Dihydrofolate Reductase, Pneca | 0.1 | 0.42 | Binding ≤ 1μM |
| DYR_ECOLI | P0ABQ4 | Dihydrofolate Reductase, Ecoli | 6.6 | 0.35 | Binding ≤ 1μM |
| DYR_LACCA | P00381 | Dihydrofolate Reductase, Lacca | 22 | 0.32 | Binding ≤ 1μM |
| DYR_CHICK | P00378 | Dihydrofolate Reductase, Chick | 19 | 0.33 | Binding ≤ 1μM |
| DYR_BOVIN | P00376 | Dihydrofolate Reductase, Bovin | 3.4 | 0.36 | Binding ≤ 1μM |
| DYR_MOUSE | P00375 | Dihydrofolate Reductase, Mouse | 0.1 | 0.42 | Binding ≤ 1μM |
| DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 0.1 | 0.42 | Binding ≤ 1μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 0.1 | 0.42 | Binding ≤ 1μM |
| DYR1_ECOLX | P00382 | Dihydrofolate Reductase Type 1, Ecolx | 6.6 | 0.35 | Binding ≤ 1μM |
| PTR1_LEIMA | Q01782 | Pteridine Reductase 1, Leima | 39 | 0.31 | Binding ≤ 1μM |
| DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 0.1 | 0.42 | Binding ≤ 10μM |
| DYR_LACCA | P00381 | Dihydrofolate Reductase, Lacca | 22 | 0.32 | Binding ≤ 10μM |
| Q81R22_BACAN | Q81R22 | Dihydrofolate Reductase, Bacan | 12.2 | 0.34 | Binding ≤ 10μM |
| DYR_CHICK | P00378 | Dihydrofolate Reductase, Chick | 19 | 0.33 | Binding ≤ 10μM |
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 11 | 0.34 | Binding ≤ 10μM |
| DYR_BOVIN | P00376 | Dihydrofolate Reductase, Bovin | 3.4 | 0.36 | Binding ≤ 10μM |
| DYR_MOUSE | P00375 | Dihydrofolate Reductase, Mouse | 0.1 | 0.42 | Binding ≤ 10μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 0.1 | 0.42 | Binding ≤ 10μM |
| B0BL08_ECOLX | B0BL08 | Dihydrofolate Reductase, Ecolx | 8.8 | 0.34 | Binding ≤ 10μM |
| DYR_PNECA | P16184 | Dihydrofolate Reductase, Pneca | 0.1 | 0.42 | Binding ≤ 10μM |
| DYR_ECOLI | P0ABQ4 | Dihydrofolate Reductase, Ecoli | 6.6 | 0.35 | Binding ≤ 10μM |
| DYR1_ECOLX | P00382 | Dihydrofolate Reductase Type 1, Ecolx | 6.6 | 0.35 | Binding ≤ 10μM |
| S19A1_HUMAN | P41440 | Folate Transporter 1, Human | 3500 | 0.23 | Binding ≤ 10μM |
| FOLC_HUMAN | Q05932 | Folylpoly-gamma-glutamate Synthetase, Human | 3200 | 0.23 | Binding ≤ 10μM |
| PTR1_LEIMA | Q01782 | Pteridine Reductase 1, Leima | 39 | 0.31 | Binding ≤ 10μM |
| TYSY_ECOLI | P0A884 | Thymidylate Synthase, Ecoli | 1800 | 0.24 | Binding ≤ 10μM |
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 3600 | 0.23 | Binding ≤ 10μM |
| Z80001 | Z80001 | 143B | 8.8 | 0.34 | Functional ≤ 10μM |
| Z80008 | Z80008 | 5637 (Epithelial Bladder Carcinoma Cells) | 16 | 0.33 | Functional ≤ 10μM |
| Z80640 | Z80640 | 786-0 (Renal Carcinoma Cells) | 33 | 0.32 | Functional ≤ 10μM |
| Z80657 | Z80657 | A253 Cell Line | 13 | 0.33 | Functional ≤ 10μM |
| Z103204 | Z103204 | A427 | 5520 | 0.22 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 37.4 | 0.32 | Functional ≤ 10μM |
| Z80025 | Z80025 | ACHN (Renal Adenocarcinoma Cells) | 40 | 0.31 | Functional ≤ 10μM |
| Z80054 | Z80054 | Caco-2 (Colon Adenocarcinoma Cells) | 1100 | 0.25 | Functional ≤ 10μM |
| Z80752 | Z80752 | Carcinoma Cell Line | 13.8 | 0.33 | Functional ≤ 10μM |
| Z80063 | Z80063 | CCRF S-180 | 10 | 0.34 | Functional ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 12.5 | 0.34 | Functional ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 25 | 0.32 | Functional ≤ 10μM |
| Z80099 | Z80099 | COLO 205 (Colon Adenocarcinoma Cells) | 870 | 0.26 | Functional ≤ 10μM |
| Z80789 | Z80789 | Colon 38 | 66 | 0.30 | Functional ≤ 10μM |
| Z80815 | Z80815 | D54 Cell Line | 16 | 0.33 | Functional ≤ 10μM |
| Z80112 | Z80112 | DAN-G | 77 | 0.30 | Functional ≤ 10μM |
| DYR_LACCA | P00381 | Dihydrofolate Reductase, Lacca | 12 | 0.34 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 23 | 0.32 | Functional ≤ 10μM |
| Z80830 | Z80830 | Ehrlich (Ehrlich Ascites Carcinoma Cells) | 12.6 | 0.34 | Functional ≤ 10μM |
| Z80132 | Z80132 | EL4 (Thymoma Cells) | 1570 | 0.25 | Functional ≤ 10μM |
| Z50266 | Z50266 | Enterococcus Faecium | 0.3 | 0.40 | Functional ≤ 10μM |
| Z80847 | Z80847 | FaDu (Pharyngeal Carcinoma Cells) | 11.3 | 0.34 | Functional ≤ 10μM |
| Z80893 | Z80893 | H35 (Reuber Hepatoma Cells) | 10 | 0.34 | Functional ≤ 10μM |
| Z80890 | Z80890 | H350.3 (MTX-resistant Reuber Hepatoma Cells) | 1800 | 0.24 | Functional ≤ 10μM |
| Z80920 | Z80920 | HCC 2998 (Colon Adenocarcinoma Cells) | 110 | 0.30 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 30 | 0.32 | Functional ≤ 10μM |
| Z81335 | Z81335 | HCT-15 (Colon Adenocarcinoma Cells) | 30 | 0.32 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 100 | 0.30 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 6.92 | 0.35 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 0.1 | 0.42 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 18 | 0.33 | Functional ≤ 10μM |
| Z80171 | Z80171 | HuTu80 | 4.5 | 0.35 | Functional ≤ 10μM |
| Z81065 | Z81065 | IGROV-1 (Ovarian Adenocarcinoma Cells) | 65 | 0.30 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 26 | 0.32 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 20 | 0.33 | Functional ≤ 10μM |
| Z80192 | Z80192 | KM12 (Colon Adenocarcinoma Cells) | 33 | 0.32 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 0.1 | 0.42 | Functional ≤ 10μM |
| Z50362 | Z50362 | Lactobacillus Casei | 0.1 | 0.42 | Functional ≤ 10μM |
| Z81184 | Z81184 | LOX IMVI (Melanoma Cells) | 26 | 0.32 | Functional ≤ 10μM |
| Z80214 | Z80214 | M14 (Melanoma Cells) | 32 | 0.32 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 36 | 0.32 | Functional ≤ 10μM |
| Z80227 | Z80227 | MCF7-ADR (Breast Carcinoma Cells) | 78 | 0.30 | Functional ≤ 10μM |
| Z80285 | Z80285 | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) | 0.1 | 0.42 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 0.1 | 0.42 | Functional ≤ 10μM |
| Z81281 | Z81281 | NCI-H23 (Non-small Cell Lung Carcinoma Cells) | 43 | 0.31 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 28 | 0.32 | Functional ≤ 10μM |
| Z81283 | Z81283 | NCI-H522 (Non-small Cell Lung Carcinoma Cells) | 229 | 0.28 | Functional ≤ 10μM |
| Z80711 | Z80711 | NCI/ADR-RES (Breast Carcinoma Cells) | 78 | 0.30 | Functional ≤ 10μM |
| Z80354 | Z80354 | OVCAR-3 (Ovarian Adenocarcinoma Cells) | 398 | 0.27 | Functional ≤ 10μM |
| Z80356 | Z80356 | OVCAR-5 (Ovarian Adenocarcinoma Cells) | 980 | 0.25 | Functional ≤ 10μM |
| Z80357 | Z80357 | OVCAR-8 (Ovarian Adenocarcinoma Cells) | 31 | 0.32 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 223 | 0.28 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 1 | 0.38 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 0.1 | 0.42 | Functional ≤ 10μM |
| Z80407 | Z80407 | R1 | 1050 | 0.25 | Functional ≤ 10μM |
| Z80408 | Z80408 | R1-CCRF-CEM (Lymphoblastic Leukemia) | 565 | 0.27 | Functional ≤ 10μM |
| Z80409 | Z80409 | R2 | 216 | 0.28 | Functional ≤ 10μM |
| Z80410 | Z80410 | R2-CCRF-CEM (Lymphoblastic Leukemia) | 1700 | 0.24 | Functional ≤ 10μM |
| Z80411 | Z80411 | R30dm-CCRF-CEM (Lymphoblastic Leukemia) | 12.8 | 0.33 | Functional ≤ 10μM |
| Z80414 | Z80414 | Raji (B-lymphoblastic Cells) | 40 | 0.31 | Functional ≤ 10μM |
| Z80433 | Z80433 | RPMI-8226 (Multiple Myeloma Cells) | 33 | 0.32 | Functional ≤ 10μM |
| Z80443 | Z80443 | S180 (Sarcoma Cells) | 5.4 | 0.35 | Functional ≤ 10μM |
| Z80455 | Z80455 | SCC-15 | 38 | 0.31 | Functional ≤ 10μM |
| Z80457 | Z80457 | SCC-25 | 150 | 0.29 | Functional ≤ 10μM |
| Z80459 | Z80459 | SCC-7 | 5.8 | 0.35 | Functional ≤ 10μM |
| Z81054 | Z81054 | SF-268 (Glioblastoma Cells) | 52 | 0.31 | Functional ≤ 10μM |
| Z80468 | Z80468 | SF-295 (Glioblastoma Cells) | 36 | 0.32 | Functional ≤ 10μM |
| Z81322 | Z81322 | SF-539 (Glioblastoma Cells) | 35 | 0.32 | Functional ≤ 10μM |
| Z80488 | Z80488 | SK-MEL-5 (Melanoma Cells) | 87 | 0.30 | Functional ≤ 10μM |
| Z81325 | Z81325 | SR (Leukemia Cells) | 33 | 0.32 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 33 | 0.32 | Functional ≤ 10μM |
| Z80526 | Z80526 | SW480 (Colon Adenocarcinoma Cells) | 15 | 0.33 | Functional ≤ 10μM |
| Z80560 | Z80560 | U-251 (Glioma Cells) | 63 | 0.31 | Functional ≤ 10μM |
| Z80563 | Z80563 | U-373 MG ( Glioblastoma Cells) | 12 | 0.34 | Functional ≤ 10μM |
| Z80565 | Z80565 | U-87 MG (Glioblastoma Cells) | 22 | 0.32 | Functional ≤ 10μM |
| Z80568 | Z80568 | UACC-257 (Melanoma Cells) | 790 | 0.26 | Functional ≤ 10μM |
| Z80570 | Z80570 | UACC-62 (Melanoma Cells) | 28 | 0.32 | Functional ≤ 10μM |
| Z80575 | Z80575 | UO-31 (Renal Carcinoma Cells) | 191 | 0.29 | Functional ≤ 10μM |
| Z80583 | Z80583 | Vero (Kidney Cells) | 9.2 | 0.34 | Functional ≤ 10μM |
| Z81017 | Z81017 | WiDr (Colon Adenocarcinoma Cells) | 25 | 0.32 | Functional ≤ 10μM |
| Z80253 | Z80253 | MEF (Embryonic Fibroblast Cells) | 120 | 0.29 | ADME/T ≤ 10μM |
| Z80409 | Z80409 | R2 | 216 | 0.28 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Metabolism of folate and pterines | |
| Pyrimidine biosynthesis | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
