Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'cAMP-dependent protein kinase catalytic subunit alpha' and Ligand = 'BDBM224008'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
cAMP-dependent protein kinase catalytic subunit alpha (Homo sapiens (Human))	BDBM224008 (ARC-3429) Show SMILES CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCC[NH3+])C(N)=O |r| Show InChI InChI=1S/C60H101IN24O18/c1-28(63)49(93)80-34(15-11-23-73-59(67)68)52(96)81-33(14-7-10-21-71-40(89)25-37(58(101)102)78-39(88)17-5-4-9-22-72-56(100)45-43(90)44(91)57(103-45)85-26-31(61)41-46(65)75-27-76-48(41)85)51(95)82-35(16-12-24-74-60(69)70)53(97)83-36(18-19-38(64)87)54(98)84-42(30(3)86)55(99)77-29(2)50(94)79-32(47(66)92)13-6-8-20-62/h26-30,32-37,42-45,57,86,90-91H,4-25,62-63H2,1-3H3,(H2,64,87)(H2,66,92)(H,71,89)(H,72,100)(H,77,99)(H,78,88)(H,79,94)(H,80,93)(H,81,96)(H,82,95)(H,83,97)(H,84,98)(H,101,102)(H2,65,75,76)(H4,67,68,73)(H4,69,70,74)/p+3/t28-,29-,30?,32+,33-,34-,35-,36-,37+,42-,43-,44+,45-,57+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	94	n/a	n/a	n/a	7.5	n/a
University of Tartu					Assay Description All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...				Chembiochem 18: 790-798 (2017) Article DOI: 10.1002/cbic.201600697 BindingDB Entry DOI: 10.7270/Q28914QN
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