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BDBM50071191 CHEMBL2373069::actinomycin analogue

SMILES: [H][C@@]12CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1c(N)c(=O)c(C)c3oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@@]([H])(NC5=O)[C@@H](C)CC)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C

InChI Key: InChIKey=QHPKJAQOHMCSLA-IAEPZHFASA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50071191   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Grb2-SH2


(Homo sapiens (Human))		BDBM50071191
PNG
(CHEMBL2373069 | actinomycin analogue)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1c(N)c(=O)c(C)c3oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@@]([H])(NC5=O)[C@@H](C)CC)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C |r|
Show InChI InChI=1S/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)72(15)49(29(4)5)62(87)89-34(11)45(57(82)67-44)68-54(79)36-23-22-32(9)52-47(36)65-48-41(42(64)51(78)33(10)53(48)91-52)55(80)69-46-35(12)90-63(88)50(30(6)7)73(16)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(46)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43-,44-,45-,46-,49-,50-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of GST-Grb2 Tyrosine kinase SH2 domain binding to [3H]labeled-phosphopeptide (Ac-SpYVNK-NH-C(O)-CH2CH2H3)

Bioorg Med Chem Lett 8: 2001-2 (1999)


BindingDB Entry DOI: 10.7270/Q29K4BQB
More data for this
Ligand-Target Pair