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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Androgen receptor ligand-binding domain (AR-LBD)'   
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
Androgen receptor ligand-binding domain (AR-LBD)


(Homo sapiens (Human))
BDBM227645
PNG
(Bag-1L (1-20) | MAQRGGARRPRGDRERLGSR)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C89H160N42O27S/c1-43(2)36-56(72(147)116-41-64(137)120-58(42-132)79(154)129-55(82(157)158)20-12-33-112-89(104)105)130-75(150)51(18-10-31-110-87(100)101)124-77(152)53(23-25-65(138)139)126-73(148)50(17-9-30-109-86(98)99)125-78(153)57(37-66(140)141)119-63(136)40-115-71(146)48(15-7-28-107-84(94)95)127-80(155)59-21-13-34-131(59)81(156)54(19-11-32-111-88(102)103)128-74(149)49(16-8-29-108-85(96)97)121-67(142)44(3)117-62(135)39-113-61(134)38-114-70(145)47(14-6-27-106-83(92)93)123-76(151)52(22-24-60(91)133)122-68(143)45(4)118-69(144)46(90)26-35-159-5/h43-59,132H,6-42,90H2,1-5H3,(H2,91,133)(H,113,134)(H,114,145)(H,115,146)(H,116,147)(H,117,135)(H,118,144)(H,119,136)(H,120,137)(H,121,142)(H,122,143)(H,123,151)(H,124,152)(H,125,153)(H,126,148)(H,127,155)(H,128,149)(H,129,154)(H,130,150)(H,138,139)(H,140,141)(H,157,158)(H4,92,93,106)(H4,94,95,107)(H4,96,97,108)(H4,98,99,109)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Karlsruhe Institute of Technology



Assay Description
We performed a mammalian one-hybrid assay in HeLa cells, where we transfected a construct coding for a Gal4DBD-BagN128 fusion or just Gal4DBD alone t...


J Biol Chem 289: 8839-51 (2014)

More data for this
Ligand-Target Pair
Androgen receptor ligand-binding domain (AR-LBD)


(Homo sapiens (Human))
BDBM227646
PNG
(Bag-1L (61-80) | RGAAAGARRPRMKKKTRRRS)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C93H176N44O23S/c1-48(123-71(144)51(4)124-70(143)49(2)121-67(141)46-120-73(146)53(97)21-13-36-112-87(98)99)69(142)119-45-66(140)122-50(3)72(145)125-57(25-14-37-113-88(100)101)79(152)134-63(30-19-42-118-93(110)111)85(158)137-43-20-31-65(137)83(156)132-60(28-17-40-116-91(106)107)77(150)131-62(32-44-161-6)81(154)127-55(23-8-11-34-95)74(147)126-54(22-7-10-33-94)75(148)128-56(24-9-12-35-96)82(155)136-68(52(5)139)84(157)133-61(29-18-41-117-92(108)109)78(151)129-58(26-15-38-114-89(102)103)76(149)130-59(27-16-39-115-90(104)105)80(153)135-64(47-138)86(159)160/h48-65,68,138-139H,7-47,94-97H2,1-6H3,(H,119,142)(H,120,146)(H,121,141)(H,122,140)(H,123,144)(H,124,143)(H,125,145)(H,126,147)(H,127,154)(H,128,148)(H,129,151)(H,130,149)(H,131,150)(H,132,156)(H,133,157)(H,134,152)(H,135,153)(H,136,155)(H,159,160)(H4,98,99,112)(H4,100,101,113)(H4,102,103,114)(H4,104,105,115)(H4,106,107,116)(H4,108,109,117)(H4,110,111,118)/t48-,49-,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Karlsruhe Institute of Technology



Assay Description
We performed a mammalian one-hybrid assay in HeLa cells, where we transfected a construct coding for a Gal4DBD-BagN128 fusion or just Gal4DBD alone t...


J Biol Chem 289: 8839-51 (2014)

More data for this
Ligand-Target Pair
Androgen receptor ligand-binding domain (AR-LBD)


(Homo sapiens (Human))
BDBM227646
PNG
(Bag-1L (61-80) | RGAAAGARRPRMKKKTRRRS)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C93H176N44O23S/c1-48(123-71(144)51(4)124-70(143)49(2)121-67(141)46-120-73(146)53(97)21-13-36-112-87(98)99)69(142)119-45-66(140)122-50(3)72(145)125-57(25-14-37-113-88(100)101)79(152)134-63(30-19-42-118-93(110)111)85(158)137-43-20-31-65(137)83(156)132-60(28-17-40-116-91(106)107)77(150)131-62(32-44-161-6)81(154)127-55(23-8-11-34-95)74(147)126-54(22-7-10-33-94)75(148)128-56(24-9-12-35-96)82(155)136-68(52(5)139)84(157)133-61(29-18-41-117-92(108)109)78(151)129-58(26-15-38-114-89(102)103)76(149)130-59(27-16-39-115-90(104)105)80(153)135-64(47-138)86(159)160/h48-65,68,138-139H,7-47,94-97H2,1-6H3,(H,119,142)(H,120,146)(H,121,141)(H,122,140)(H,123,144)(H,124,143)(H,125,145)(H,126,147)(H,127,154)(H,128,148)(H,129,151)(H,130,149)(H,131,150)(H,132,156)(H,133,157)(H,134,152)(H,135,153)(H,136,155)(H,159,160)(H4,98,99,112)(H4,100,101,113)(H4,102,103,114)(H4,104,105,115)(H4,106,107,116)(H4,108,109,117)(H4,110,111,118)/t48-,49-,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.30E+3n/an/an/an/an/a



Karlsruhe Institute of Technology



Assay Description
For the fluorescence polarization experiments, 5 nM fluorescently labeled Bag-1L (Bag-1L(1-20), fluorescein isothiocyanate (FITC)-MAQRGGARRPRGDRERLGS...


J Biol Chem 289: 8839-51 (2014)

More data for this
Ligand-Target Pair
Androgen receptor ligand-binding domain (AR-LBD)


(Homo sapiens (Human))
BDBM227645
PNG
(Bag-1L (1-20) | MAQRGGARRPRGDRERLGSR)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C89H160N42O27S/c1-43(2)36-56(72(147)116-41-64(137)120-58(42-132)79(154)129-55(82(157)158)20-12-33-112-89(104)105)130-75(150)51(18-10-31-110-87(100)101)124-77(152)53(23-25-65(138)139)126-73(148)50(17-9-30-109-86(98)99)125-78(153)57(37-66(140)141)119-63(136)40-115-71(146)48(15-7-28-107-84(94)95)127-80(155)59-21-13-34-131(59)81(156)54(19-11-32-111-88(102)103)128-74(149)49(16-8-29-108-85(96)97)121-67(142)44(3)117-62(135)39-113-61(134)38-114-70(145)47(14-6-27-106-83(92)93)123-76(151)52(22-24-60(91)133)122-68(143)45(4)118-69(144)46(90)26-35-159-5/h43-59,132H,6-42,90H2,1-5H3,(H2,91,133)(H,113,134)(H,114,145)(H,115,146)(H,116,147)(H,117,135)(H,118,144)(H,119,136)(H,120,137)(H,121,142)(H,122,143)(H,123,151)(H,124,152)(H,125,153)(H,126,148)(H,127,155)(H,128,149)(H,129,154)(H,130,150)(H,138,139)(H,140,141)(H,157,158)(H4,92,93,106)(H4,94,95,107)(H4,96,97,108)(H4,98,99,109)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.00E+3n/an/an/an/an/a



Karlsruhe Institute of Technology



Assay Description
For the fluorescence polarization experiments, 5 nM fluorescently labeled Bag-1L (Bag-1L(1-20), fluorescein isothiocyanate (FITC)-MAQRGGARRPRGDRERLGS...


J Biol Chem 289: 8839-51 (2014)

More data for this
Ligand-Target Pair
Androgen receptor ligand-binding domain (AR-LBD)


(Homo sapiens (Human))
BDBM227647
PNG
(HDSKGQTKLLQLLTTKSDQM | SCR-2 peptide)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C96H166N28O33S/c1-45(2)33-61(117-86(146)62(34-46(3)4)115-80(140)55(20-14-17-30-98)111-93(153)75(49(9)127)122-84(144)57(22-25-69(101)130)107-72(133)41-105-79(139)54(19-13-16-29-97)108-91(151)67(42-125)121-89(149)65(38-73(134)135)114-78(138)53(100)37-52-40-104-44-106-52)85(145)109-59(24-27-71(103)132)83(143)116-63(35-47(5)6)87(147)118-64(36-48(7)8)90(150)123-77(51(11)129)95(155)124-76(50(10)128)94(154)112-56(21-15-18-31-99)81(141)120-68(43-126)92(152)119-66(39-74(136)137)88(148)110-58(23-26-70(102)131)82(142)113-60(96(156)157)28-32-158-12/h40,44-51,53-68,75-77,125-129H,13-39,41-43,97-100H2,1-12H3,(H2,101,130)(H2,102,131)(H2,103,132)(H,104,106)(H,105,139)(H,107,133)(H,108,151)(H,109,145)(H,110,148)(H,111,153)(H,112,154)(H,113,142)(H,114,138)(H,115,140)(H,116,143)(H,117,146)(H,118,147)(H,119,152)(H,120,141)(H,121,149)(H,122,144)(H,123,150)(H,124,155)(H,134,135)(H,136,137)(H,156,157)/t49-,50-,51-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,75+,76+,77+/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.80E+3n/an/an/an/an/a



Karlsruhe Institute of Technology



Assay Description
For the fluorescence polarization experiments, 5 nM fluorescently labeled Bag-1L (Bag-1L(1-20), fluorescein isothiocyanate (FITC)-MAQRGGARRPRGDRERLGS...


J Biol Chem 289: 8839-51 (2014)

More data for this
Ligand-Target Pair