BDBM50000055 CHEMBL3228736

SMILES: [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(NCCNC5CC(C)(C)[N+]([O-])C(C)(C)C5)c(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(C)C)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=UPWIFRULFKTWNH-PIZDXTMUSA-N

Data: 1 IC50

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 1 hit for monomerid = 50000055   

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
DNA-directed RNA polymerase subunit beta' (Escherichia coli K-12)	BDBM50000055 (CHEMBL3228736) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(NCCNC5CC(C)(C)[N+]([O-])C(C)(C)C5)c(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(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C |r,wU:12.13,8.110,54.56,49.51,1.0,wD:48.49,75.82,90.97,85.92,67.69,^1:38,(.5,-24.4,;2.24,-23.73,;1.21,-22.59,;1.96,-21.26,;3.48,-21.57,;3.66,-23.08,;4.99,-23.85,;4.99,-25.39,;6.32,-23.08,;7.65,-23.85,;10.2,-29.97,;11.53,-30.74,;8.86,-30.71,;8.84,-32.25,;10.17,-33.05,;11.5,-32.28,;10.17,-34.59,;8.84,-35.33,;8.81,-36.87,;10.14,-37.67,;10.13,-39.2,;11.48,-36.9,;12.8,-37.67,;14.13,-36.91,;15.45,-37.68,;15.42,-39.23,;16.77,-36.92,;18.11,-37.71,;16.78,-35.4,;18.11,-34.63,;19.44,-35.4,;20.77,-34.63,;22.11,-35.4,;22.11,-36.94,;23.44,-37.7,;23.43,-39.24,;24.97,-39.24,;24.2,-40.57,;22.1,-40.01,;22.1,-41.55,;20.77,-39.23,;19.99,-40.56,;19.23,-39.22,;20.77,-37.7,;15.45,-34.63,;15.46,-33.09,;14.14,-32.32,;16.8,-32.32,;16.8,-30.78,;18.15,-30.01,;18.15,-28.49,;19.48,-30.8,;20.81,-30.03,;20.81,-28.5,;22.14,-30.81,;22.14,-32.35,;23.47,-33.12,;20.81,-33.12,;23.49,-30.04,;24.82,-30.82,;23.5,-28.5,;22.16,-27.73,;24.83,-27.74,;24.83,-26.19,;26.18,-25.43,;23.5,-25.42,;22.17,-26.19,;23.51,-23.88,;25.17,-24.74,;24.77,-22.98,;24.29,-21.51,;22.75,-21.51,;22.28,-22.97,;20.93,-23.73,;20.93,-25.28,;19.6,-22.96,;18.26,-23.71,;15.47,-30.01,;14.14,-30.78,;19.6,-21.4,;18.27,-20.63,;20.95,-20.63,;14.14,-35.38,;12.81,-34.61,;11.5,-35.36,;7.53,-29.94,;7.54,-28.4,;6.18,-30.71,;4.85,-29.92,;4.88,-28.38,;3.52,-30.68,;3.5,-32.22,;4.83,-33,;2.17,-32.98,;2.19,-29.9,;.86,-30.66,;2.19,-28.36,;3.55,-27.6,;.86,-27.58,;.89,-26.04,;-.44,-25.25,;2.23,-25.28,;3.55,-26.05,;6.3,-21.54,;7.65,-20.77,;4.97,-20.77,)| Show InChI InChI=1S/C73H107N14O17/c1-35(2)50-68(97)85-29-21-23-45(85)66(95)81(17)33-47(88)83(19)57(37(5)6)70(99)102-41(11)52(64(93)77-50)79-62(91)44-26-25-39(9)60-54(44)76-56-49(55(59(90)40(10)61(56)104-60)75-28-27-74-43-31-72(13,14)87(101)73(15,16)32-43)63(92)80-53-42(12)103-71(100)58(38(7)8)84(20)48(89)34-82(18)67(96)46-24-22-30-86(46)69(98)51(36(3)4)78-65(53)94/h25-26,35-38,41-43,45-46,50-53,57-58,74-75H,21-24,27-34H2,1-20H3,(H,77,93)(H,78,94)(H,79,91)(H,80,92)/t41-,42-,45+,46+,50-,51-,52+,53+,57+,58+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Escherichia coli DNA-dependent RNA polymerase				J Med Chem 22: 1051-5 (1979) BindingDB Entry DOI: 10.7270/Q2SQ91WG
					More data for this Ligand-Target Pair