Reaction Details Report a problem with these data
Target
Cyclin-dependent kinase 12
Ligand
BDBM50367854
Substrate
n/a
Meas. Tech.
ChEMBL_1735959 (CHEMBL4151495)
IC50
250±n/a nM
Citation
 Ito, M; Tanaka, T; Toita, A; Uchiyama, N; Kokubo, H; Morishita, N; Klein, MG; Zou, H; Murakami, M; Kondo, M; Sameshima, T; Araki, S; Endo, S; Kawamoto, T; Morin, GB; Aparicio, SA; Nakanishi, A; Maezaki, H; Imaeda, Y Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors. J Med Chem 61:7710-7728 (2018) [PubMed]  Article 
Target
Name:
Cyclin-dependent kinase 12
Synonyms:
2.7.11.22 | 2.7.11.23 | CDC2-related protein kinase 7 | CDK12 | CDK12_HUMAN | CRK7 | CRKRS | Cdc2-related kinase, arginine/serine-rich | Cell division cycle 2-related protein kinase 7 | Cell division protein kinase 12 | Cyclin-dependent kinase 12 | KIAA0904 | hCDK12
Type:
PROTEIN
Mol. Mass.:
164218.64
Organism:
Human
Description:
ChEMBL_117739
Residue:
1490
Sequence:
MPNSERHGGKKDGSGGASGTLQPSSGGGSSNSRERHRLVSKHKRHKSKHSKDMGLVTPEAASLGTVIKPLVEYDDISSDSDTFSDDMAFKLDRRENDERRGSDRSDRLHKHRHHQHRRSRDLLKAKQTEKEKSQEVSSKSGSMKDRISGSSKRSNEETDDYGKAQVAKSSSKESRSSKLHKEKTRKERELKSGHKDRSKSHRKRETPKSYKTVDSPKRRSRSPHRKWSDSSKQDDSPSGASYGQDYDLSPSRSHTSSNYDSYKKSPGSTSRRQSVSPPYKEPSAYQSSTRSPSPYSRRQRSVSPYSRRRSSSYERSGSYSGRSPSPYGRRRSSSPFLSKRSLSRSPLPSRKSMKSRSRSPAYSRHSSSHSKKKRSSSRSRHSSISPVRLPLNSSLGAELSRKKKERAAAAAAAKMDGKESKGSPVFLPRKENSSVEAKDSGLESKKLPRSVKLEKSAPDTELVNVTHLNTEVKNSSDTGKVKLDENSEKHLVKDLKAQGTRDSKPIALKEEIVTPKETETSEKETPPPLPTIASPPPPLPTTTPPPQTPPLPPLPPIPALPQQPPLPPSQPAFSQVPASSTSTLPPSTHSKTSAVSSQANSQPPVQVSVKTQVSVTAAIPHLKTSTLPPLPLPPLLPGDDDMDSPKETLPSKPVKKEKEQRTRHLLTDLPLPPELPGGDLSPPDSPEPKAITPPQQPYKKRPKICCPRYGERRQTESDWGKRCVDKFDIIGIIGEGTYGQVYKAKDKDTGELVALKKVRLDNEKEGFPITAIREIKILRQLIHRSVVNMKEIVTDKQDALDFKKDKGAFYLVFEYMDHDLMGLLESGLVHFSEDHIKSFMKQLMEGLEYCHKKNFLHRDIKCSNILLNNSGQIKLADFGLARLYNSEESRPYTNKVITLWYRPPELLLGEERYTPAIDVWSCGCILGELFTKKPIFQANLELAQLELISRLCGSPCPAVWPDVIKLPYFNTMKPKKQYRRRLREEFSFIPSAALDLLDHMLTLDPSKRCTAEQTLQSDFLKDVELSKMAPPDLPHWQDCHELWSKKRRRQRQSGVVVEEPPPSKTSRKETTSGTSTEPVKNSSPAPPQPAPGKVESGAGDAIGLADITQQLNQSELAVLLNLLQSQTDLSIPQMAQLLNIHSNPEMQQQLEALNQSISALTEATSQQQDSETMAPEESLKEAPSAPVILPSAEQTTLEASSTPADMQNILAVLLSQLMKTQEPAGSLEENNSDKNSGPQGPRRTPTMPQEEAAACPPHILPPEKRPPEPPGPPPPPPPPPLVEGDLSSAPQELNPAVTAALLQLLSQPEAEPPGHLPHEHQALRPMEYSTRPRPNRTYGNTDGPETGFSAIDTDERNSGPALTESLVQTLVKNRTFSGSLSHLGESSSYQGTGSVQFPGDQDLRFARVPLALHPVVGQPFLKAEGSSNSVVHAETKLQNYGELGPGTTGASSSGAGLHWGGPTQSSAYGKLYRGPTRVPPRGGRGRGVPY
  
Inhibitor
Name:
BDBM50367854
Synonyms:
CHEMBL4164483
Type:
Small organic molecule
Emp. Form.:
C32H32N6O2
Mol. Mass.:
532.6355
SMILES:
Cn1cccc(-c2ccc(cc2)N([C@H]2CC[C@@H](CC2)Nc2ccc(cn2)C#N)C(=O)NCc2ccccc2)c1=O |r,wU:13.13,wD:16.20,(21.82,-25.31,;22.6,-26.64,;21.82,-27.98,;22.6,-29.31,;24.13,-29.31,;24.91,-27.98,;26.45,-27.98,;27.22,-29.31,;28.76,-29.31,;29.53,-27.98,;28.76,-26.64,;27.22,-26.64,;31.08,-27.98,;31.85,-26.64,;31.08,-25.31,;31.85,-23.97,;33.39,-23.97,;34.16,-25.31,;33.39,-26.64,;34.16,-22.64,;35.7,-22.64,;36.47,-21.3,;38.02,-21.3,;38.79,-22.64,;38.02,-23.97,;36.47,-23.97,;40.33,-22.64,;41.87,-22.64,;31.85,-29.31,;31.08,-30.65,;33.39,-29.31,;34.16,-30.65,;35.7,-30.65,;36.47,-29.31,;38.02,-29.31,;38.79,-30.65,;38.02,-31.98,;36.47,-31.98,;24.13,-26.64,;24.91,-25.31,)|
Structure:
Search PDB for entries with ligand similarity: