BDBM50000057 CHEMBL3228737

SMILES: [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(NCCCNC5CC(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=ASTJMSJCNFTIPI-QDHDAAROSA-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 = 50000057   

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)	BDBM50000057 (CHEMBL3228737) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(NCCCNC5CC(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:12.13,8.111,55.57,50.52,1.0,wD:49.50,76.83,91.98,86.93,68.70,^1:39,(37.15,-26.86,;38.9,-26.18,;37.87,-25.04,;38.62,-23.71,;40.14,-24.02,;40.32,-25.53,;41.66,-26.3,;41.66,-27.84,;42.99,-25.53,;44.32,-26.3,;46.86,-32.42,;48.19,-33.19,;45.52,-33.16,;45.51,-34.7,;46.84,-35.5,;48.17,-34.73,;46.83,-37.04,;45.5,-37.78,;45.48,-39.32,;46.81,-40.12,;46.79,-41.65,;48.14,-39.35,;49.47,-40.12,;50.8,-39.36,;52.11,-40.13,;52.09,-41.68,;53.43,-39.37,;54.77,-40.16,;53.44,-37.85,;54.77,-37.08,;56.11,-37.85,;57.44,-37.08,;58.77,-37.85,;58.77,-39.39,;60.11,-40.16,;60.1,-41.7,;61.43,-42.46,;61.42,-44,;60.09,-43.22,;62.77,-41.7,;64.1,-42.48,;62.77,-40.16,;63.53,-38.82,;64.31,-40.15,;61.43,-39.38,;52.11,-37.08,;52.13,-35.54,;50.8,-34.77,;53.46,-34.77,;53.46,-33.23,;54.81,-32.46,;54.82,-30.94,;56.14,-33.25,;57.48,-32.48,;57.48,-30.95,;58.81,-33.26,;58.8,-34.8,;60.14,-35.57,;57.47,-35.57,;60.15,-32.49,;61.48,-33.27,;60.16,-30.95,;58.82,-30.18,;61.49,-30.19,;61.49,-28.64,;62.84,-27.88,;60.16,-27.87,;58.83,-28.64,;60.18,-26.33,;61.85,-27.2,;61.44,-25.43,;60.95,-23.96,;59.41,-23.96,;58.94,-25.42,;57.59,-26.18,;57.59,-27.73,;56.26,-25.41,;54.93,-26.16,;52.13,-32.46,;50.8,-33.23,;56.26,-23.85,;54.93,-23.08,;57.61,-23.08,;50.8,-37.83,;49.47,-37.06,;48.16,-37.81,;44.19,-32.39,;44.2,-30.85,;42.85,-33.16,;41.52,-32.37,;41.54,-30.83,;40.19,-33.13,;40.16,-34.67,;41.49,-35.45,;38.83,-35.43,;38.85,-32.35,;37.52,-33.11,;38.86,-30.81,;40.21,-30.05,;37.53,-30.03,;37.55,-28.49,;36.22,-27.7,;38.9,-27.73,;40.21,-28.5,;42.96,-23.99,;44.31,-23.22,;41.63,-23.22,)| Show InChI InChI=1S/C74H109N14O17/c1-36(2)51-69(98)86-30-21-24-46(86)67(96)82(17)34-48(89)84(19)58(38(5)6)71(100)103-42(11)53(65(94)78-51)80-63(92)45-27-26-40(9)61-55(45)77-57-50(56(60(91)41(10)62(57)105-61)76-29-23-28-75-44-32-73(13,14)88(102)74(15,16)33-44)64(93)81-54-43(12)104-72(101)59(39(7)8)85(20)49(90)35-83(18)68(97)47-25-22-31-87(47)70(99)52(37(3)4)79-66(54)95/h26-27,36-39,42-44,46-47,51-54,58-59,75-76H,21-25,28-35H2,1-20H3,(H,78,94)(H,79,95)(H,80,92)(H,81,93)/t42-,43-,46+,47+,51-,52-,53+,54+,58+,59+/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	2.70E+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