IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6- DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT- BA SED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG DES IGN.
PDB id Source Resolution
2VTO 2.19 angstroms
Ligand Information
Ligand Validity Binding
Data		 Ligand
Warnings		 Eolus Viewer
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Viewer		 Molecular
Weight
(Da)		 Formula SMILES
LZ8 Valid ic50 =  0.14 uM   launch gocavviewer-lite   324.309
C17 H13 F N4 O2
 c1ccc(cc1)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F

IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT-BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE DRUG DESIGN. J.MED.CHEM. V. 51 4986 20

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90% Homology Family

The Class containing this family consists of a total of 5 families.
Leader:    2XMY
DISCOVERY AND CHARACTERISATION OF 2-ANILINO-4
-(THIAZOL-5-YL) PYRIMIDINE TRANSCRIPTIONAL CDK
INHIBITORS AS ANTICANCER A GENTS
PDB id Binding data Representative ligand
2XMY Ki = 0.11 nM CDK
1AQ1   STU
1B38 Kd = 0.254 uM ATP
1B39 Kd = 0.12 uM ATP
1CKP   PVB
1DI8 ic50 = 1.0 uM DTQ
1DM2   HMD
1E1V Ki = 12.0 uM CMG
1E1X Ki = 1.3 uM NW1
1FVT   106
1GII   1PU
1GIJ   2PU
1GZ8   MBP
1H00 ic50 = 38.0 uM FCP
1H01 ic50 = 22.0 uM FBL
1H07 ic50 = 3.0 uM MFQ
1H08   BYP-BWP
1H0V   UN4
1HCK   ATP
1JSV   U55
1JVP ic50 = 1.6 uM LIG
1KE5 ic50 = 560.0 nM LS1
1KE6 ic50 = 5.7 nM LS2
1KE7 ic50 = 8.9 nM LS3
1KE8 ic50 = 1000.0 nM LS4
1KE9 ic50 = 660.0 nM LS5
1OIQ ic50 = 2.9 uM HDU
1OIR ic50 = 0.032 uM HDY
1OIT ic50 < 0.0030 uM HDT
1P2A ic50 = 12.0 nM 5BN
1PXI   CK1
1PXJ   CK2
1PXL   CK4
1PXN Ki ~ 0.32 uM CK6
1PXO Ki = 2.0 nM CK7
1PXP Ki ~ 0.22 uM CK8
1PYE ic50 = 0.32 uM PM1
1R78 ic50 = 3.0 nM FMD
1URW ic50 < 0.0030 uM I1P
1V1K Ki = 35.0 uM 3FP
1VYZ ic50 = 290.0 nM N5B
1W0X   OLO
1WCC ic50 = 350.0 uM CIG
1Y8Y ic50 = 2.0 uM CT7
1Y91 ic50 = 0.059 uM CT9
1YKR ic50 = 0.56 uM 628
2A0C   CK9
2A4L ic50 = 0.4 uM RRC
2B52 ic50 = 8.0 nM D42
2B53 ic50 = 0.6 uM D23
2B54   D05
2B55 ic50 = 96.0 nM D31
2BHE ic50 = 1.0 uM BRY
2BTR ic50 = 95.0 nM U73
2BTS ic50 = 20.0 nM U32
2C5Y ic50 = 0.25 uM MTW
2C68 ic50 = 1.8 uM CT6
2C69 ic50 = 26.0 uM CT8
2C6I ic50 = 11.0 uM DT1
2C6K ic50 = 0.73 uM DT2
2C6L ic50 = 0.27 uM DT4
2C6M ic50 = 0.35 uM DT5
2C6O   4SP
2DS1 ic50 = 6.4 nM 1CD
2DUV ic50 = 0.087 uM 371
2EXM   ZIP
2FVD Ki = 0.0030 uM LIA
2R3F ic50 = 500.0 nM SC8
2R3G ic50 = 800.0 nM SC9
2R3H ic50 = 20000.0 nM SCE
2R3I ic50 = 1000.0 nM SCF
2R3J ic50 = 10.0 nM SCJ
2R3K ic50 = 100.0 nM SCQ
2R3L ic50 = 100.0 nM SCW
2R3M ic50 = 10.0 nM SCX
2R3N ic50 = 70.0 nM SCZ
2R3O ic50 = 600.0 nM 2SC
2R3P ic50 = 900.0 nM 3SC
2R3Q   5SC
2R3R   6SC
2R64 ic50 = 0.03 uM 740
2UZN ic50 = 0.03 uM C96
2UZO ic50 = 18.0 uM C62
2V0D   C53
2VTA ic50 = 185.0 uM LZ1
2VTH ic50 = 120.0 uM LZ2
2VTI ic50 = 0.66 uM LZ3
2VTJ ic50 = 1.9 uM LZ4
2VTL ic50 = 97.0 uM LZ5
2VTM ic50 ~ 1.0 mM LZM
2VTN ic50 = 0.85 uM LZ7
2VTO ic50 = 0.14 uM LZ8
2VTP ic50 = 0.0030 uM LZ9
2VTQ ic50 = 0.14 uM LZA
2VTR ic50 = 1.5 uM LZB
2VTS ic50 = 0.03 uM LZC
2VTT ic50 = 0.044 uM LZD
2VU3 ic50 = 0.047 uM LZE
2VV9 ic50 = 0.017 uM IM9
2W05 ic50 = 0.0010 uM FRT
2W06   FRV
2W17 ic50 = 0.0020 uM I19
2W1H ic50 = 0.052 uM L0F
2XNB Ki = 149.0 nM Y8L
3EZR   EZR
3EZV   EZV
3FZ1   B98
3IG7 ic50 = 9.0 nM EFP
3IGG ic50 = 95.0 nM EFQ
3LE6 ic50 = 0.035 uM 2BZ
3LFN Ki = 3160.0 nM A27
3LFQ   A28
3LFS Ki = 2.5 uM A07
3NS9 ic50 = 0.0030 uM NS9
3PJ8   404
3PXF Kd = 37.0 uM 2AN
3PXQ Kd = 37.0 uM 2AN
3PXY ic50 = 5.9 uM JWS
3PXZ Kd = 37.0 uM 2AN
3PY0 ic50 = 0.13 uM SU9
3PY1 Kd = 37.0 uM 2AN
3S2P ic50 = 0.068 uM PMU