BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Estradiol-bound ERα LBD' AND taxid = 9606   
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
Estradiol-bound ERα LBD


(Homo sapiens (Human))
BDBM217392
PNG
(CLTERHKILHRLLQE | NRBoxII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C82H141N27O22S/c1-12-44(10)64(108-71(121)49(17-13-14-26-83)97-75(125)59(33-46-35-90-38-94-46)105-68(118)50(18-15-27-92-81(86)87)96-69(119)53(21-24-62(112)113)100-79(129)65(45(11)110)109-77(127)58(32-43(8)9)102-66(116)48(84)37-132)78(128)107-57(31-42(6)7)74(124)106-60(34-47-36-91-39-95-47)76(126)98-51(19-16-28-93-82(88)89)67(117)103-56(30-41(4)5)73(123)104-55(29-40(2)3)72(122)99-52(20-23-61(85)111)70(120)101-54(80(130)131)22-25-63(114)115/h35-36,38-45,48-60,64-65,110,132H,12-34,37,83-84H2,1-11H3,(H2,85,111)(H,90,94)(H,91,95)(H,96,119)(H,97,125)(H,98,126)(H,99,122)(H,100,129)(H,101,120)(H,102,116)(H,103,117)(H,104,123)(H,105,118)(H,106,124)(H,107,128)(H,108,121)(H,109,127)(H,112,113)(H,114,115)(H,130,131)(H4,86,87,92)(H4,88,89,93)/t44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.00E+3n/an/an/an/an/a



University of Delaware



Assay Description
Peptides and the ERα LBD were diluted in 1 PBS buffer [140 mM NaCl, 2.7 mM KCl, 10 mM K2HPO4, and 2 mM KH2PO4 (pH 7.4)]. Peptide concentrations...


Biochemistry 56: 1062-1074 (2017)


Article DOI: 10.1021/acs.biochem.6b01020
BindingDB Entry DOI: 10.7270/Q23B5Z0G
More data for this
Ligand-Target Pair
Estradiol-bound ERα LBD


(Homo sapiens (Human))
BDBM217393
PNG
(CLTERHK(Hse(C4F9))LHRLLQE | Ile8Hse(C4F9))
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C84H136F9N27O23S/c1-39(2)28-54(71(134)110-50(17-20-60(96)122)69(132)113-53(78(141)142)19-22-62(125)126)117-72(135)55(29-40(3)4)115-66(129)49(16-13-26-104-80(99)100)109-75(138)59(33-45-35-102-38-106-45)119-73(136)56(30-41(5)6)116-70(133)52(23-27-143-81(82(85,86)87,83(88,89)90)84(91,92)93)111-65(128)47(14-10-11-24-94)108-74(137)58(32-44-34-101-37-105-44)118-67(130)48(15-12-25-103-79(97)98)107-68(131)51(18-21-61(123)124)112-77(140)63(43(9)121)120-76(139)57(31-42(7)8)114-64(127)46(95)36-144/h34-35,37-43,46-59,63,121,144H,10-33,36,94-95H2,1-9H3,(H2,96,122)(H,101,105)(H,102,106)(H,107,131)(H,108,137)(H,109,138)(H,110,134)(H,111,128)(H,112,140)(H,113,132)(H,114,127)(H,115,129)(H,116,133)(H,117,135)(H,118,130)(H,119,136)(H,120,139)(H,123,124)(H,125,126)(H,141,142)(H4,97,98,103)(H4,99,100,104)/t43-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,63+/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 7.10E+3n/an/an/an/an/a



University of Delaware



Assay Description
Peptides and the ERα LBD were diluted in 1 PBS buffer [140 mM NaCl, 2.7 mM KCl, 10 mM K2HPO4, and 2 mM KH2PO4 (pH 7.4)]. Peptide concentrations...


Biochemistry 56: 1062-1074 (2017)


Article DOI: 10.1021/acs.biochem.6b01020
BindingDB Entry DOI: 10.7270/Q23B5Z0G
More data for this
Ligand-Target Pair
Estradiol-bound ERα LBD


(Homo sapiens (Human))
BDBM217396
PNG
(CLTERHKI(hyp(C4F9))HRLLQE | Leu9hyp(C4F9))
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C85H136F9N27O23S/c1-10-42(8)63(119-70(133)48(15-11-12-24-95)109-73(136)57(30-44-33-102-37-106-44)117-67(130)49(16-13-25-104-80(98)99)108-68(131)52(19-22-61(124)125)112-77(140)64(43(9)122)120-75(138)56(29-41(6)7)114-65(128)47(96)36-145)78(141)121-35-46(144-82(83(86,87)88,84(89,90)91)85(92,93)94)32-59(121)76(139)118-58(31-45-34-103-38-107-45)74(137)110-50(17-14-26-105-81(100)101)66(129)115-55(28-40(4)5)72(135)116-54(27-39(2)3)71(134)111-51(18-21-60(97)123)69(132)113-53(79(142)143)20-23-62(126)127/h33-34,37-43,46-59,63-64,122,145H,10-32,35-36,95-96H2,1-9H3,(H2,97,123)(H,102,106)(H,103,107)(H,108,131)(H,109,136)(H,110,137)(H,111,134)(H,112,140)(H,113,132)(H,114,128)(H,115,129)(H,116,135)(H,117,130)(H,118,139)(H,119,133)(H,120,138)(H,124,125)(H,126,127)(H,142,143)(H4,98,99,104)(H4,100,101,105)/t42-,43+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>1.50E+5n/an/an/an/an/a



University of Delaware



Assay Description
Peptides and the ERα LBD were diluted in 1 PBS buffer [140 mM NaCl, 2.7 mM KCl, 10 mM K2HPO4, and 2 mM KH2PO4 (pH 7.4)]. Peptide concentrations...


Biochemistry 56: 1062-1074 (2017)


Article DOI: 10.1021/acs.biochem.6b01020
BindingDB Entry DOI: 10.7270/Q23B5Z0G
More data for this
Ligand-Target Pair
Estradiol-bound ERα LBD


(Homo sapiens (Human))
BDBM217395
PNG
(CLTERHKILHR(Hse(C4F9))LQE | Leu12Hse(C4F9))
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C84H136F9N27O23S/c1-10-42(8)62(119-70(133)47(15-11-12-25-94)108-73(136)57(32-44-34-101-37-105-44)116-66(129)49(17-14-27-104-80(99)100)107-67(130)51(19-22-60(123)124)112-77(140)63(43(9)121)120-75(138)56(31-41(6)7)114-64(127)46(95)36-144)76(139)118-55(30-40(4)5)72(135)117-58(33-45-35-102-38-106-45)74(137)109-48(16-13-26-103-79(97)98)65(128)111-52(24-28-143-81(82(85,86)87,83(88,89)90)84(91,92)93)69(132)115-54(29-39(2)3)71(134)110-50(18-21-59(96)122)68(131)113-53(78(141)142)20-23-61(125)126/h34-35,37-43,46-58,62-63,121,144H,10-33,36,94-95H2,1-9H3,(H2,96,122)(H,101,105)(H,102,106)(H,107,130)(H,108,136)(H,109,137)(H,110,134)(H,111,128)(H,112,140)(H,113,131)(H,114,127)(H,115,132)(H,116,129)(H,117,135)(H,118,139)(H,119,133)(H,120,138)(H,123,124)(H,125,126)(H,141,142)(H4,97,98,103)(H4,99,100,104)/t42-,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.20E+3n/an/an/an/an/a



University of Delaware



Assay Description
Peptides and the ERα LBD were diluted in 1 PBS buffer [140 mM NaCl, 2.7 mM KCl, 10 mM K2HPO4, and 2 mM KH2PO4 (pH 7.4)]. Peptide concentrations...


Biochemistry 56: 1062-1074 (2017)


Article DOI: 10.1021/acs.biochem.6b01020
BindingDB Entry DOI: 10.7270/Q23B5Z0G
More data for this
Ligand-Target Pair
Estradiol-bound ERα LBD


(Homo sapiens (Human))
BDBM217394
PNG
(CLTERHKI(Hse(C4F9))HRLLQE | Leu9Hse(C4F9))
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@H](CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C84H136F9N27O23S/c1-10-42(8)62(119-70(133)47(15-11-12-25-94)108-73(136)57(32-44-34-101-37-105-44)117-66(129)48(16-13-26-103-79(97)98)107-67(130)51(19-22-60(123)124)111-77(140)63(43(9)121)120-75(138)56(31-41(6)7)114-64(127)46(95)36-144)76(139)112-52(24-28-143-81(82(85,86)87,83(88,89)90)84(91,92)93)69(132)118-58(33-45-35-102-38-106-45)74(137)109-49(17-14-27-104-80(99)100)65(128)115-55(30-40(4)5)72(135)116-54(29-39(2)3)71(134)110-50(18-21-59(96)122)68(131)113-53(78(141)142)20-23-61(125)126/h34-35,37-43,46-58,62-63,121,144H,10-33,36,94-95H2,1-9H3,(H2,96,122)(H,101,105)(H,102,106)(H,107,130)(H,108,136)(H,109,137)(H,110,134)(H,111,140)(H,112,139)(H,113,131)(H,114,127)(H,115,128)(H,116,135)(H,117,129)(H,118,132)(H,119,133)(H,120,138)(H,123,124)(H,125,126)(H,141,142)(H4,97,98,103)(H4,99,100,104)/t42-,43+,46-,47-,48-,49-,50-,51-,52+,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 4.30E+4n/an/an/an/an/a



University of Delaware



Assay Description
Peptides and the ERα LBD were diluted in 1 PBS buffer [140 mM NaCl, 2.7 mM KCl, 10 mM K2HPO4, and 2 mM KH2PO4 (pH 7.4)]. Peptide concentrations...


Biochemistry 56: 1062-1074 (2017)


Article DOI: 10.1021/acs.biochem.6b01020
BindingDB Entry DOI: 10.7270/Q23B5Z0G
More data for this
Ligand-Target Pair