KEGG   DRUG: AlvocidibHelp
Entry
D09868                      Drug                                   

Name
Alvocidib (USAN/INN)
Formula
C21H20ClNO5
Exact mass
401.103
Mol weight
401.8402
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02041
Efficacy
Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
Target
CDK1 [HSA:983] [KO:K02087]
CDK2 [HSA:1017] [KO:K02206]
CDK4 [HSA:1019] [KO:K02089]
CDK6 [HSA:1021] [KO:K02091]
CDK7 [HSA:1022] [KO:K02202]
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   CDK family
    CDK1
     D09868  Alvocidib (USAN/INN)
    CDK2
     D09868  Alvocidib (USAN/INN)
    CDK4
     D09868  Alvocidib (USAN/INN)
    CDK6
     D09868  Alvocidib (USAN/INN)
    CDK7
     D09868  Alvocidib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 146426-40-6
PubChem: 135626623
ChEBI: 47344
ChEMBL: CHEMBL300490 CHEMBL428690
PDB-CCD: CPB[PDBj]
LigandBox: D09868
LinkDB All DBs
KCF data Show

ATOM        28
            1   C1y C    23.5900  -28.2800
            2   C1x C    24.7800  -27.5100
            3   C1x C    24.7800  -26.1100
            4   N1y N    23.5900  -25.4100
            5   C1x C    22.4000  -26.1800
            6   C1y C    22.4000  -27.5800
            7   C1a C    23.5900  -24.0800
            8   C8y C    24.7800  -30.3800
            9   C8y C    24.7800  -31.7100
            10  C8y C    26.0400  -32.4100
            11  C8x C    27.2300  -31.7100
            12  C8y C    27.2300  -30.3800
            13  O2x O    26.0400  -29.6800
            14  C8y C    28.4200  -29.6100
            15  C8x C    29.6800  -30.3100
            16  C8x C    30.8700  -29.6100
            17  C8x C    30.8700  -28.2100
            18  C8x C    29.6800  -27.5100
            19  C8y C    28.4200  -28.2100
            20  C8y C    23.5900  -29.6800
            21  C8y C    22.4000  -30.3800
            22  C8x C    22.4000  -31.7100
            23  C8y C    23.5900  -32.4100
            24  X   Cl   27.2300  -27.5100
            25  O1a O    21.1400  -29.6100
            26  O1a O    23.5900  -33.8100
            27  O5x O    26.0400  -33.8100
            28  O1a O    21.1400  -28.2800
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    8  13 1
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    8  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25    9  23 1
            26   19  24 1
            27   21  25 1
            28   23  26 1
            29   10  27 2
            30    1  20 1 #Down
            31    6  28 1 #Down

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