BDBM50399645 CHEMBL1213203

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(O)=O

InChI Key: InChIKey=PJCVQVUIFZMEGA-WENCVOHMSA-N

Data: 1 Kd  1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50399645   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
3-phosphoinositide dependent protein kinase-1 (Homo sapiens (Human))	BDBM50399645 (CHEMBL1213203) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(O)=O |r| Show InChI InChI=1S/C135H197N35O44S2/c1-9-67(5)107(129(210)148-69(7)109(190)158-92(60-104(184)185)123(204)162-91(122(203)167-96(65-215)132(213)214)59-73-63-147-77-29-18-17-27-75(73)77)169-126(207)90(58-72-33-35-74(172)36-34-72)161-125(206)94(62-106(188)189)164-121(202)89(57-71-25-15-12-16-26-71)160-124(205)93(61-105(186)187)163-111(192)78(30-20-51-145-134(140)141)149-120(201)88(56-70-23-13-11-14-24-70)159-117(198)85(49-54-216-8)155-116(197)83(40-46-101(178)179)151-112(193)80(37-43-98(137)173)150-113(194)81(38-44-99(174)175)152-114(195)82(39-45-100(176)177)153-115(196)84(41-47-102(180)181)154-127(208)95(64-171)166-119(200)87(55-66(3)4)165-130(211)108(68(6)10-2)168-118(199)79(31-21-52-146-135(142)143)156-128(209)97-32-22-53-170(97)131(212)86(42-48-103(182)183)157-110(191)76(136)28-19-50-144-133(138)139/h11-18,23-27,29,33-36,63,66-69,76,78-97,107-108,147,171-172,215H,9-10,19-22,28,30-32,37-62,64-65,136H2,1-8H3,(H2,137,173)(H,148,210)(H,149,201)(H,150,194)(H,151,193)(H,152,195)(H,153,196)(H,154,208)(H,155,197)(H,156,209)(H,157,191)(H,158,190)(H,159,198)(H,160,205)(H,161,206)(H,162,204)(H,163,192)(H,164,202)(H,165,211)(H,166,200)(H,167,203)(H,168,199)(H,169,207)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,213,214)(H4,138,139,144)(H4,140,141,145)(H4,142,143,146)/t67-,68-,69-,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.42E+4	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Increase in thermal stability of PDK1 by differential scanning fluorimetry				J Med Chem 55: 9817-30 (2012) Article DOI: 10.1021/jm3010477 BindingDB Entry DOI: 10.7270/Q2PV6MHW
					More data for this Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1 (Homo sapiens (Human))	BDBM50399645 (CHEMBL1213203) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(O)=O |r| Show InChI InChI=1S/C135H197N35O44S2/c1-9-67(5)107(129(210)148-69(7)109(190)158-92(60-104(184)185)123(204)162-91(122(203)167-96(65-215)132(213)214)59-73-63-147-77-29-18-17-27-75(73)77)169-126(207)90(58-72-33-35-74(172)36-34-72)161-125(206)94(62-106(188)189)164-121(202)89(57-71-25-15-12-16-26-71)160-124(205)93(61-105(186)187)163-111(192)78(30-20-51-145-134(140)141)149-120(201)88(56-70-23-13-11-14-24-70)159-117(198)85(49-54-216-8)155-116(197)83(40-46-101(178)179)151-112(193)80(37-43-98(137)173)150-113(194)81(38-44-99(174)175)152-114(195)82(39-45-100(176)177)153-115(196)84(41-47-102(180)181)154-127(208)95(64-171)166-119(200)87(55-66(3)4)165-130(211)108(68(6)10-2)168-118(199)79(31-21-52-146-135(142)143)156-128(209)97-32-22-53-170(97)131(212)86(42-48-103(182)183)157-110(191)76(136)28-19-50-144-133(138)139/h11-18,23-27,29,33-36,63,66-69,76,78-97,107-108,147,171-172,215H,9-10,19-22,28,30-32,37-62,64-65,136H2,1-8H3,(H2,137,173)(H,148,210)(H,149,201)(H,150,194)(H,151,193)(H,152,195)(H,153,196)(H,154,208)(H,155,197)(H,156,209)(H,157,191)(H,158,190)(H,159,198)(H,160,205)(H,161,206)(H,162,204)(H,163,192)(H,164,202)(H,165,211)(H,166,200)(H,167,203)(H,168,199)(H,169,207)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,213,214)(H4,138,139,144)(H4,140,141,145)(H4,142,143,146)/t67-,68-,69-,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Binding affinity to PDK1				J Med Chem 55: 9817-30 (2012) Article DOI: 10.1021/jm3010477 BindingDB Entry DOI: 10.7270/Q2PV6MHW
					More data for this Ligand-Target Pair