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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 1988.3
BDBM226118

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
σB-DNA


(Mycobacterium tuberculosis)
BDBM226118
PNG
(ELTPEERMLRLIFGRK | MT4)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C88H150N26O24S/c1-11-49(8)69(83(135)111-63(44-51-21-13-12-14-22-51)72(124)100-45-65(116)101-53(24-17-36-97-86(91)92)73(125)107-59(85(137)138)23-15-16-35-89)112-80(132)62(43-48(6)7)110-75(127)55(26-19-38-99-88(95)96)103-79(131)60(41-46(2)3)109-78(130)58(34-40-139-10)105-74(126)54(25-18-37-98-87(93)94)102-76(128)56(29-32-67(119)120)104-77(129)57(30-33-68(121)122)106-82(134)64-27-20-39-114(64)84(136)70(50(9)115)113-81(133)61(42-47(4)5)108-71(123)52(90)28-31-66(117)118/h12-14,21-22,46-50,52-64,69-70,115H,11,15-20,23-45,89-90H2,1-10H3,(H,100,124)(H,101,116)(H,102,128)(H,103,131)(H,104,129)(H,105,126)(H,106,134)(H,107,125)(H,108,123)(H,109,130)(H,110,127)(H,111,135)(H,112,132)(H,113,133)(H,117,118)(H,119,120)(H,121,122)(H,137,138)(H4,91,92,97)(H4,93,94,98)(H4,95,96,99)/t49-,50+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 108n/an/an/an/an/a



Indian Institute of Science



Assay Description
The experiments were conducted using the Octet Red System (Forte bio, MenloPark, CA). Biotinylated peptides were immobilized on kinetics grade Strept...


Biochemistry 56: 2209-2218 (2017)


Article DOI: 10.1021/acs.biochem.6b01267
BindingDB Entry DOI: 10.7270/Q2736PR7
More data for this
Ligand-Target Pair
RNA polymerase sigma factor SigB (σB)


(Mycobacterium tuberculosis)
BDBM226118
PNG
(ELTPEERMLRLIFGRK | MT4)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C88H150N26O24S/c1-11-49(8)69(83(135)111-63(44-51-21-13-12-14-22-51)72(124)100-45-65(116)101-53(24-17-36-97-86(91)92)73(125)107-59(85(137)138)23-15-16-35-89)112-80(132)62(43-48(6)7)110-75(127)55(26-19-38-99-88(95)96)103-79(131)60(41-46(2)3)109-78(130)58(34-40-139-10)105-74(126)54(25-18-37-98-87(93)94)102-76(128)56(29-32-67(119)120)104-77(129)57(30-33-68(121)122)106-82(134)64-27-20-39-114(64)84(136)70(50(9)115)113-81(133)61(42-47(4)5)108-71(123)52(90)28-31-66(117)118/h12-14,21-22,46-50,52-64,69-70,115H,11,15-20,23-45,89-90H2,1-10H3,(H,100,124)(H,101,116)(H,102,128)(H,103,131)(H,104,129)(H,105,126)(H,106,134)(H,107,125)(H,108,123)(H,109,130)(H,110,127)(H,111,135)(H,112,132)(H,113,133)(H,117,118)(H,119,120)(H,121,122)(H,137,138)(H4,91,92,97)(H4,93,94,98)(H4,95,96,99)/t49-,50+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 51n/an/an/an/an/a



Indian Institute of Science



Assay Description
The experiments were conducted using the Octet Red System (Forte bio, MenloPark, CA). Biotinylated peptides were immobilized on kinetics grade Strept...


Biochemistry 56: 2209-2218 (2017)


Article DOI: 10.1021/acs.biochem.6b01267
BindingDB Entry DOI: 10.7270/Q2736PR7
More data for this
Ligand-Target Pair