cf) Cancer type abbreviation. BLCA: Bladder urothelial carcinoma, BRCA: Breast invasive carcinoma, CESC: Cervical squamous cell carcinoma and endocervical adenocarcinoma, COAD: Colon adenocarcinoma, GBM: Glioblastoma multiforme, LGG: Brain lower grade glioma, HNSC: Head and neck squamous cell carcinoma, KICH: Kidney chromophobe, KIRC: Kidney renal clear cell carcinoma, KIRP: Kidney renal papillary cell carcinoma, LAML: Acute myeloid leukemia, LUAD: Lung adenocarcinoma, LUSC: Lung squamous cell carcinoma, OV: Ovarian serous cystadenocarcinoma, PAAD: Pancreatic adenocarcinoma, PRAD: Prostate adenocarcinoma, SKCM: Skin cutaneous melanoma, STAD: Stomach adenocarcinoma, THCA: Thyroid carcinoma, UCEC: Uterine corpus endometrial carcinoma. |
Drug status | DrugBank ID | Name | Type | Drug structure |
Investigational | DB05007 | XL647 | Small molecule |  |
Experimental | DB07249 | N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine | Small molecule |  |
Experimental | DB07250 | N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE | Small molecule |  |
Experimental | DB07251 | N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE | Small molecule |  |
Experimental | DB07252 | 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide | Small molecule |  |
Experimental | DB07253 | N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine | Small molecule |  |
Experimental | DB07254 | N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE | Small molecule |  |
Experimental | DB07255 | N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE | Small molecule |  |
Experimental | DB07256 | 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE | Small molecule |  |
Ligand ID | Ligand short name | Ligand long name | PDB ID | PDB name | mutLBS |
MG | | MAGNESIUM(2+) | 2vwx | A | D758 | MG | | MAGNESIUM(2+) | 2vwx | A | D758 | MG | | MAGNESIUM(2+) | 2vwy | A | D758 | MG | | MAGNESIUM(2+) | 2vwy | A | D758 | MG | | MAGNESIUM(2+) | 2vwz | A | D758 | MG | | MAGNESIUM(2+) | 2vwz | A | D758 | MG | | MAGNESIUM(2+) | 2vx0 | A | D758 | MG | | MAGNESIUM(2+) | 2vx0 | A | D758 | MG | | MAGNESIUM(2+) | 2vx1 | A | D758 | MG | | MAGNESIUM(2+) | 2vx1 | A | D758 | MG | | MAGNESIUM(2+) | 2x9f | A | D758 | MG | | MAGNESIUM(2+) | 2x9f | A | D758 | MG | | MAGNESIUM(2+) | 2xvd | A | D758 | MG | | MAGNESIUM(2+) | 2xvd | A | D758 | MG | | MAGNESIUM(2+) | 4bb4 | A | D758 | X9F | | N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE | 2x9f | A | K647 D758 | 7X4 | | 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE | 2vwx | A | K647 I691 | 7X5 | | N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-METHYLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE | 2vwy | A | K647 I691 | 7X6 | | N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE | 2vwz | A | K647 I691 | 7X7 | | 2,4-PYRIMIDINE DERIVATIVE | 2vx0 | A | K647 I691 | 7X8 | | 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE | 2vx1 | A | K647 I691 | 7X2 | | N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5-TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE | 2vww | A | K647 I691 A700 | 7X1 | | N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-6-METHOXY-7-(3-PIPERIDIN-1-YLPROPOXY QUINAZOLIN-4-AMINE | 2vwu | A | K647 M668 I691 | III | | Peptide ligand (ASN,TYR,LEU,PHE,SER,PRO,ASN,GLY,PRO,ILE,ALA,ARG,ALA,TRP) | 2bba | A | S99 | 32W | | N-(2-METHOXYETHYL)-4-[(6-PYRIDIN-4- YLQUINAZOLIN-2-YL)AMINO]BENZAMIDE | 4bb4 | A | V620 V629 K647 M668 I691 | STU | | STAUROSPORINE | 3zew | B | V629 A700 D758 | 7X3 | | N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE | 2vwv | A | V629 K647 | STU | | STAUROSPORINE | 2yn8 | A | V629 K647 A700 D758 | STU | | STAUROSPORINE | 2yn8 | B | V629 K647 D758 | STU | | STAUROSPORINE | 3zew | A | V629 K647 D758 | AS6 | | {4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-MORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}METHANOL | 2xvd | A | V629 K647 M668 D758 |