Found 43 hits Enz. Inhib. hit(s) with all data for entry = 50002786 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462974
(CHEMBL4240100)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI InChI=1S/C48H89N17O10S2/c1-10-26(6)36-45(75)61-31(20-25(4)5)41(71)64-33(22-76-77-23-34(44(74)65-36)63-38(68)27(49)13-11-17-56-46(52)53)43(73)59-29(14-12-18-57-47(54)55)39(69)62-32(21-48(7,8)9)42(72)60-30(19-24(2)3)40(70)58-28(37(51)67)15-16-35(50)66/h24-34,36H,10-23,49H2,1-9H3,(H2,50,66)(H2,51,67)(H,58,70)(H,59,73)(H,60,72)(H,61,75)(H,62,69)(H,63,68)(H,64,71)(H,65,74)(H4,52,53,56)(H4,54,55,57)/t26-,27-,28-,29-,30-,31-,32-,33+,34+,36-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Antagonist activity at full length recombinant human ERalpha expressed in baculovirus expression system assessed as inhibition of estradiol-induced E... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462974
(CHEMBL4240100)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI InChI=1S/C48H89N17O10S2/c1-10-26(6)36-45(75)61-31(20-25(4)5)41(71)64-33(22-76-77-23-34(44(74)65-36)63-38(68)27(49)13-11-17-56-46(52)53)43(73)59-29(14-12-18-57-47(54)55)39(69)62-32(21-48(7,8)9)42(72)60-30(19-24(2)3)40(70)58-28(37(51)67)15-16-35(50)66/h24-34,36H,10-23,49H2,1-9H3,(H2,50,66)(H2,51,67)(H,58,70)(H,59,73)(H,60,72)(H,61,75)(H,62,69)(H,63,68)(H,64,71)(H,65,74)(H4,52,53,56)(H4,54,55,57)/t26-,27-,28-,29-,30-,31-,32-,33+,34+,36-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Antagonist activity at full length recombinant human ERbeta expressed in baculovirus expression system assessed as inhibition of estradiol-induced Eu... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462976
(CHEMBL4250447)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCSC[C@H](NC(=O)[C@H](CC(C)C)NC1=O)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(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI InChI=1S/C48H89N17O10S/c1-9-27(8)37-46(75)63-34(22-26(6)7)44(73)64-35(23-76-19-16-31(41(70)65-37)59-39(68)28(49)12-10-17-56-47(52)53)45(74)60-30(13-11-18-57-48(54)55)40(69)61-33(21-25(4)5)43(72)62-32(20-24(2)3)42(71)58-29(38(51)67)14-15-36(50)66/h24-35,37H,9-23,49H2,1-8H3,(H2,50,66)(H2,51,67)(H,58,71)(H,59,68)(H,60,74)(H,61,69)(H,62,72)(H,63,75)(H,64,73)(H,65,70)(H4,52,53,56)(H4,54,55,57)/t27-,28-,29-,30-,31+,32-,33-,34-,35-,37-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Antagonist activity at full length recombinant human ERalpha expressed in baculovirus expression system assessed as inhibition of estradiol-induced E... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462987
(CHEMBL4250610)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)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(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI InChI=1S/C47H87N17O10S2/c1-9-26(8)36-45(74)61-32(20-25(6)7)42(71)63-33(21-75-76-22-34(44(73)64-36)62-38(67)27(48)12-10-16-55-46(51)52)43(72)58-29(13-11-17-56-47(53)54)39(68)59-31(19-24(4)5)41(70)60-30(18-23(2)3)40(69)57-28(37(50)66)14-15-35(49)65/h23-34,36H,9-22,48H2,1-8H3,(H2,49,65)(H2,50,66)(H,57,69)(H,58,72)(H,59,68)(H,60,70)(H,61,74)(H,62,67)(H,63,71)(H,64,73)(H4,51,52,55)(H4,53,54,56)/t26-,27-,28-,29-,30-,31-,32-,33+,34+,36-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Antagonist activity at full length recombinant human ERalpha expressed in baculovirus expression system assessed as inhibition of estradiol-induced E... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462973
(CHEMBL4246022)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)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(N)=O)NC(=O)[C@@H](N)CCCCN |r| Show InChI InChI=1S/C47H87N15O10S2/c1-9-27(8)37-46(72)59-33(21-26(6)7)43(69)61-34(22-73-74-23-35(45(71)62-37)60-39(65)28(49)13-10-11-17-48)44(70)56-30(14-12-18-54-47(52)53)40(66)57-32(20-25(4)5)42(68)58-31(19-24(2)3)41(67)55-29(38(51)64)15-16-36(50)63/h24-35,37H,9-23,48-49H2,1-8H3,(H2,50,63)(H2,51,64)(H,55,67)(H,56,70)(H,57,66)(H,58,68)(H,59,72)(H,60,65)(H,61,69)(H,62,71)(H4,52,53,54)/t27-,28-,29-,30-,31-,32-,33-,34+,35+,37-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Antagonist activity at full length recombinant human ERalpha expressed in baculovirus expression system assessed as inhibition of estradiol-induced E... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462993
(CHEMBL4244604)Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)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](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C60H105N17O12S/c1-32(2)23-41(71-55(85)45(27-36(9)10)74-57(87)48-17-14-21-77(48)58(88)38(61)28-37-29-65-31-67-37)52(82)69-40(18-22-90-11)51(81)68-39(15-12-19-66-60(63)64)50(80)70-42(24-33(3)4)53(83)72-43(25-34(5)6)54(84)73-44(26-35(7)8)56(86)75-46(30-78)59(89)76-20-13-16-47(76)49(62)79/h29,31-36,38-48,78H,12-28,30,61H2,1-11H3,(H2,62,79)(H,65,67)(H,68,81)(H,69,82)(H,70,80)(H,71,85)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H4,63,64,66)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of FAM-LTERHKILHRLLQEGSPSD from ERbeta (unknown origin) (260 to 502 residues) expressed in Escherichia coli rosetta (DE3) after 1 hr by ... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462976
(CHEMBL4250447)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCSC[C@H](NC(=O)[C@H](CC(C)C)NC1=O)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(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI InChI=1S/C48H89N17O10S/c1-9-27(8)37-46(75)63-34(22-26(6)7)44(73)64-35(23-76-19-16-31(41(70)65-37)59-39(68)28(49)12-10-17-56-47(52)53)45(74)60-30(13-11-18-57-48(54)55)40(69)61-33(21-25(4)5)43(72)62-32(20-24(2)3)42(71)58-29(38(51)67)14-15-36(50)66/h24-35,37H,9-23,49H2,1-8H3,(H2,50,66)(H2,51,67)(H,58,71)(H,59,68)(H,60,74)(H,61,69)(H,62,72)(H,63,75)(H,64,73)(H,65,70)(H4,52,53,56)(H4,54,55,57)/t27-,28-,29-,30-,31+,32-,33-,34-,35-,37-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Antagonist activity at full length recombinant human ERbeta expressed in baculovirus expression system assessed as inhibition of estradiol-induced Eu... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462987
(CHEMBL4250610)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)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(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI InChI=1S/C47H87N17O10S2/c1-9-26(8)36-45(74)61-32(20-25(6)7)42(71)63-33(21-75-76-22-34(44(73)64-36)62-38(67)27(48)12-10-16-55-46(51)52)43(72)58-29(13-11-17-56-47(53)54)39(68)59-31(19-24(4)5)41(70)60-30(18-23(2)3)40(69)57-28(37(50)66)14-15-35(49)65/h23-34,36H,9-22,48H2,1-8H3,(H2,49,65)(H2,50,66)(H,57,69)(H,58,72)(H,59,68)(H,60,70)(H,61,74)(H,62,67)(H,63,71)(H,64,73)(H4,51,52,55)(H4,53,54,56)/t26-,27-,28-,29-,30-,31-,32-,33+,34+,36-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 77 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Antagonist activity at full length recombinant human ERbeta expressed in baculovirus expression system assessed as inhibition of estradiol-induced Eu... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462993
(CHEMBL4244604)Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)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](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C60H105N17O12S/c1-32(2)23-41(71-55(85)45(27-36(9)10)74-57(87)48-17-14-21-77(48)58(88)38(61)28-37-29-65-31-67-37)52(82)69-40(18-22-90-11)51(81)68-39(15-12-19-66-60(63)64)50(80)70-42(24-33(3)4)53(83)72-43(25-34(5)6)54(84)73-44(26-35(7)8)56(86)75-46(30-78)59(89)76-20-13-16-47(76)49(62)79/h29,31-36,38-48,78H,12-28,30,61H2,1-11H3,(H2,62,79)(H,65,67)(H,68,81)(H,69,82)(H,70,80)(H,71,85)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H4,63,64,66)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 185 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of FAM-LTERHKILHRLLQEGSPSD from ERalpha (unknown origin) (302 to 552 residues) expressed in Escherichia coli rosetta (DE3) after 1 hr by... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462973
(CHEMBL4246022)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)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(N)=O)NC(=O)[C@@H](N)CCCCN |r| Show InChI InChI=1S/C47H87N15O10S2/c1-9-27(8)37-46(72)59-33(21-26(6)7)43(69)61-34(22-73-74-23-35(45(71)62-37)60-39(65)28(49)13-10-11-17-48)44(70)56-30(14-12-18-54-47(52)53)40(66)57-32(20-25(4)5)42(68)58-31(19-24(2)3)41(67)55-29(38(51)64)15-16-36(50)63/h24-35,37H,9-23,48-49H2,1-8H3,(H2,50,63)(H2,51,64)(H,55,67)(H,56,70)(H,57,66)(H,58,68)(H,59,72)(H,60,65)(H,61,69)(H,62,71)(H4,52,53,54)/t27-,28-,29-,30-,31-,32-,33-,34+,35+,37-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Antagonist activity at full length recombinant human ERbeta expressed in baculovirus expression system assessed as inhibition of estradiol-induced Eu... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462985
(CHEMBL4250780)Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)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](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r| Show InChI InChI=1S/C66H108N22O13S/c1-35(2)21-45(81-60(96)48(24-38(7)8)84-62(98)52-14-11-18-87(52)64(100)42(67)25-39-28-71-32-75-39)57(93)79-44(16-20-102-9)56(92)78-43(13-10-17-74-66(69)70)55(91)80-46(22-36(3)4)58(94)82-47(23-37(5)6)59(95)83-49(26-40-29-72-33-76-40)61(97)85-50(27-41-30-73-34-77-41)65(101)88-19-12-15-53(88)63(99)86-51(31-89)54(68)90/h28-30,32-38,42-53,89H,10-27,31,67H2,1-9H3,(H2,68,90)(H,71,75)(H,72,76)(H,73,77)(H,78,92)(H,79,93)(H,80,91)(H,81,96)(H,82,94)(H,83,95)(H,84,98)(H,85,97)(H,86,99)(H4,69,70,74)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.54E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of FAM-LTERHKILHRLLQEGSPSD from ERalpha (unknown origin) (302 to 552 residues) expressed in Escherichia coli rosetta (DE3) after 1 hr by... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462985
(CHEMBL4250780)Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)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](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r| Show InChI InChI=1S/C66H108N22O13S/c1-35(2)21-45(81-60(96)48(24-38(7)8)84-62(98)52-14-11-18-87(52)64(100)42(67)25-39-28-71-32-75-39)57(93)79-44(16-20-102-9)56(92)78-43(13-10-17-74-66(69)70)55(91)80-46(22-36(3)4)58(94)82-47(23-37(5)6)59(95)83-49(26-40-29-72-33-76-40)61(97)85-50(27-41-30-73-34-77-41)65(101)88-19-12-15-53(88)63(99)86-51(31-89)54(68)90/h28-30,32-38,42-53,89H,10-27,31,67H2,1-9H3,(H2,68,90)(H,71,75)(H,72,76)(H,73,77)(H,78,92)(H,79,93)(H,80,91)(H,81,96)(H,82,94)(H,83,95)(H,84,98)(H,85,97)(H,86,99)(H4,69,70,74)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.64E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of FAM-LTERHKILHRLLQEGSPSD from ERbeta (unknown origin) (260 to 502 residues) expressed in Escherichia coli rosetta (DE3) after 1 hr by ... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50138886
(2,4-diisobutylamino-6-isopentylpyrimidine | CHEMBL...)Show InChI InChI=1S/C17H32N4/c1-12(2)7-8-15-9-16(18-10-13(3)4)21-17(20-15)19-11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3,(H2,18,19,20,21) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of TMR-labelled ILRKLLQE peptide from His6-tagged ERalpha LBD (unknown origin) (304 to 554 residues) expressed in Escherichia coli BL21(... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462995
(CHEMBL4247291)Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCC\C=C/C[C@H](C)C[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:13| Show InChI InChI=1S/C65H107N21O16/c1-35(2)24-44(54(94)79-43(19-20-50(67)89)53(93)81-48(28-51(90)91)58(98)82-49(32-87)52(68)92)83-61(101)64(7)21-13-10-9-11-16-37(5)29-65(8,86-60(100)41(17-12-14-22-66)77-56(96)46(76-38(6)88)26-39-30-71-33-74-39)62(102)84-45(25-36(3)4)55(95)80-47(27-40-31-72-34-75-40)57(97)78-42(59(99)85-64)18-15-23-73-63(69)70/h9,11,30-31,33-37,41-49,87H,10,12-29,32,66H2,1-8H3,(H2,67,89)(H2,68,92)(H,71,74)(H,72,75)(H,76,88)(H,77,96)(H,78,97)(H,79,94)(H,80,95)(H,81,93)(H,82,98)(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,90,91)(H4,69,70,73)/b11-9-/t37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,64-,65-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462991
(CHEMBL4247401)Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCC\C=C/C[C@@H](C)C[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:13| Show InChI InChI=1S/C65H107N21O16/c1-35(2)24-44(54(94)79-43(19-20-50(67)89)53(93)81-48(28-51(90)91)58(98)82-49(32-87)52(68)92)83-61(101)64(7)21-13-10-9-11-16-37(5)29-65(8,86-60(100)41(17-12-14-22-66)77-56(96)46(76-38(6)88)26-39-30-71-33-74-39)62(102)84-45(25-36(3)4)55(95)80-47(27-40-31-72-34-75-40)57(97)78-42(59(99)85-64)18-15-23-73-63(69)70/h9,11,30-31,33-37,41-49,87H,10,12-29,32,66H2,1-8H3,(H2,67,89)(H2,68,92)(H,71,74)(H,72,75)(H,76,88)(H,77,96)(H,78,97)(H,79,94)(H,80,95)(H,81,93)(H,82,98)(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,90,91)(H4,69,70,73)/b11-9-/t37-,41+,42+,43+,44+,45+,46+,47+,48+,49+,64+,65+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 96 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462990
(CHEMBL4247551)Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:13| Show InChI InChI=1S/C64H105N21O16/c1-35(2)25-43(53(93)78-42(19-20-49(66)88)52(92)80-47(29-50(89)90)57(97)81-48(32-86)51(67)91)82-60(100)64(7)22-14-11-9-8-10-13-21-63(6,84-58(98)40(17-12-15-23-65)76-55(95)45(75-37(5)87)27-38-30-70-33-73-38)61(101)83-44(26-36(3)4)54(94)79-46(28-39-31-71-34-74-39)56(96)77-41(59(99)85-64)18-16-24-72-62(68)69/h8-9,30-31,33-36,40-48,86H,10-29,32,65H2,1-7H3,(H2,66,88)(H2,67,91)(H,70,73)(H,71,74)(H,75,87)(H,76,95)(H,77,96)(H,78,93)(H,79,94)(H,80,92)(H,81,97)(H,82,100)(H,83,101)(H,84,98)(H,85,99)(H,89,90)(H4,68,69,72)/b9-8-/t40-,41-,42-,43-,44-,45-,46-,47-,48-,63-,64-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 390 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462980
(CHEMBL4243758)Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:13| Show InChI InChI=1S/C63H101N19O17/c1-34(2)24-42(53(91)74-40(17-19-48(65)85)52(90)77-46(28-50(87)88)57(95)78-47(31-83)51(67)89)79-61(99)63(7)22-14-11-9-8-10-13-21-62(6,81-58(96)39(16-12-15-23-64)73-55(93)44(72-36(5)84)26-37-29-68-32-70-37)60(98)80-43(25-35(3)4)54(92)76-45(27-38-30-69-33-71-38)56(94)75-41(59(97)82-63)18-20-49(66)86/h8-9,29-30,32-35,39-47,83H,10-28,31,64H2,1-7H3,(H2,65,85)(H2,66,86)(H2,67,89)(H,68,70)(H,69,71)(H,72,84)(H,73,93)(H,74,91)(H,75,94)(H,76,92)(H,77,90)(H,78,95)(H,79,99)(H,80,98)(H,81,96)(H,82,97)(H,87,88)/b9-8-/t39-,40-,41-,42-,43-,44-,45-,46-,47-,62-,63-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 760 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462978
(CHEMBL4243051)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r| Show InChI InChI=1S/C62H105N21O16/c1-10-34(8)50(83-54(92)38(14-11-12-18-63)74-58(96)44(73-35(9)85)23-36-26-68-29-71-36)61(99)81-43(22-33(6)7)57(95)79-45(24-37-27-69-30-72-37)59(97)75-39(15-13-19-70-62(66)67)52(90)77-42(21-32(4)5)56(94)78-41(20-31(2)3)55(93)76-40(16-17-48(64)86)53(91)80-46(25-49(87)88)60(98)82-47(28-84)51(65)89/h26-27,29-34,38-47,50,84H,10-25,28,63H2,1-9H3,(H2,64,86)(H2,65,89)(H,68,71)(H,69,72)(H,73,85)(H,74,96)(H,75,97)(H,76,93)(H,77,90)(H,78,94)(H,79,95)(H,80,91)(H,81,99)(H,82,98)(H,83,92)(H,87,88)(H4,66,67,70)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462972
(CHEMBL4244548)Show SMILES CC(C)C[C@H](NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r| Show InChI InChI=1S/C65H105N19O17/c1-10-12-15-23-64(8,83-60(98)41(18-14-17-25-66)75-57(95)46(74-38(7)86)28-39-31-70-34-72-39)62(100)82-45(27-37(5)6)56(94)78-47(29-40-32-71-35-73-40)58(96)77-43(20-22-51(68)88)61(99)84-65(9,24-16-13-11-2)63(101)81-44(26-36(3)4)55(93)76-42(19-21-50(67)87)54(92)79-48(30-52(89)90)59(97)80-49(33-85)53(69)91/h10-11,31-32,34-37,41-49,85H,1-2,12-30,33,66H2,3-9H3,(H2,67,87)(H2,68,88)(H2,69,91)(H,70,72)(H,71,73)(H,74,86)(H,75,95)(H,76,93)(H,77,96)(H,78,94)(H,79,92)(H,80,97)(H,81,101)(H,82,100)(H,83,98)(H,84,99)(H,89,90)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,64-,65-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462984
(CHEMBL4251378)Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)C[C@H](C)C\C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:14| Show InChI InChI=1S/C65H107N21O16/c1-35(2)24-44(54(94)79-43(19-20-50(67)89)53(93)81-48(28-51(90)91)58(98)82-49(32-87)52(68)92)84-62(102)65(8)29-37(5)16-11-9-10-13-21-64(7,85-59(99)41(17-12-14-22-66)77-56(96)46(76-38(6)88)26-39-30-71-33-74-39)61(101)83-45(25-36(3)4)55(95)80-47(27-40-31-72-34-75-40)57(97)78-42(60(100)86-65)18-15-23-73-63(69)70/h9,11,30-31,33-37,41-49,87H,10,12-29,32,66H2,1-8H3,(H2,67,89)(H2,68,92)(H,71,74)(H,72,75)(H,76,88)(H,77,96)(H,78,97)(H,79,94)(H,80,95)(H,81,93)(H,82,98)(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,90,91)(H4,69,70,73)/b11-9-/t37-,41+,42+,43+,44+,45+,46+,47+,48+,49+,64+,65+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462988
(CHEMBL4240553)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(N)=O |r,c:56| Show InChI InChI=1S/C66H110N18O14/c1-12-40(8)53(82-55(89)44(21-17-20-26-67)75-59(93)49(74-41(9)86)30-42-32-70-35-72-42)62(96)79-47(28-38(4)5)57(91)78-50(31-43-33-71-36-73-43)61(95)84-65(10)24-18-15-13-14-16-19-25-66(11,64(98)81-51(34-85)54(69)88)83-60(94)45(22-23-52(68)87)76-56(90)46(27-37(2)3)77-58(92)48(29-39(6)7)80-63(65)97/h13-14,32-33,35-40,44-51,53,85H,12,15-31,34,67H2,1-11H3,(H2,68,87)(H2,69,88)(H,70,72)(H,71,73)(H,74,86)(H,75,93)(H,76,90)(H,77,92)(H,78,91)(H,79,96)(H,80,97)(H,81,98)(H,82,89)(H,83,94)(H,84,95)/b14-13-/t40-,44-,45-,46-,47-,48-,49-,50-,51-,53-,65-,66-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | >1.50E+4 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462978
(CHEMBL4243051)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r| Show InChI InChI=1S/C62H105N21O16/c1-10-34(8)50(83-54(92)38(14-11-12-18-63)74-58(96)44(73-35(9)85)23-36-26-68-29-71-36)61(99)81-43(22-33(6)7)57(95)79-45(24-37-27-69-30-72-37)59(97)75-39(15-13-19-70-62(66)67)52(90)77-42(21-32(4)5)56(94)78-41(20-31(2)3)55(93)76-40(16-17-48(64)86)53(91)80-46(25-49(87)88)60(98)82-47(28-84)51(65)89/h26-27,29-34,38-47,50,84H,10-25,28,63H2,1-9H3,(H2,64,86)(H2,65,89)(H,68,71)(H,69,72)(H,73,85)(H,74,96)(H,75,97)(H,76,93)(H,77,90)(H,78,94)(H,79,95)(H,80,91)(H,81,99)(H,82,98)(H,83,92)(H,87,88)(H4,66,67,70)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462980
(CHEMBL4243758)Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:13| Show InChI InChI=1S/C63H101N19O17/c1-34(2)24-42(53(91)74-40(17-19-48(65)85)52(90)77-46(28-50(87)88)57(95)78-47(31-83)51(67)89)79-61(99)63(7)22-14-11-9-8-10-13-21-62(6,81-58(96)39(16-12-15-23-64)73-55(93)44(72-36(5)84)26-37-29-68-32-70-37)60(98)80-43(25-35(3)4)54(92)76-45(27-38-30-69-33-71-38)56(94)75-41(59(97)82-63)18-20-49(66)86/h8-9,29-30,32-35,39-47,83H,10-28,31,64H2,1-7H3,(H2,65,85)(H2,66,86)(H2,67,89)(H,68,70)(H,69,71)(H,72,84)(H,73,93)(H,74,91)(H,75,94)(H,76,92)(H,77,90)(H,78,95)(H,79,99)(H,80,98)(H,81,96)(H,82,97)(H,87,88)/b9-8-/t39-,40-,41-,42-,43-,44-,45-,46-,47-,62-,63-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 352 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462988
(CHEMBL4240553)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(N)=O |r,c:56| Show InChI InChI=1S/C66H110N18O14/c1-12-40(8)53(82-55(89)44(21-17-20-26-67)75-59(93)49(74-41(9)86)30-42-32-70-35-72-42)62(96)79-47(28-38(4)5)57(91)78-50(31-43-33-71-36-73-43)61(95)84-65(10)24-18-15-13-14-16-19-25-66(11,64(98)81-51(34-85)54(69)88)83-60(94)45(22-23-52(68)87)76-56(90)46(27-37(2)3)77-58(92)48(29-39(6)7)80-63(65)97/h13-14,32-33,35-40,44-51,53,85H,12,15-31,34,67H2,1-11H3,(H2,68,87)(H2,69,88)(H,70,72)(H,71,73)(H,74,86)(H,75,93)(H,76,90)(H,77,92)(H,78,91)(H,79,96)(H,80,97)(H,81,98)(H,82,89)(H,83,94)(H,84,95)/b14-13-/t40-,44-,45-,46-,47-,48-,49-,50-,51-,53-,65-,66-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | >1.50E+4 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462978
(CHEMBL4243051)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r| Show InChI InChI=1S/C62H105N21O16/c1-10-34(8)50(83-54(92)38(14-11-12-18-63)74-58(96)44(73-35(9)85)23-36-26-68-29-71-36)61(99)81-43(22-33(6)7)57(95)79-45(24-37-27-69-30-72-37)59(97)75-39(15-13-19-70-62(66)67)52(90)77-42(21-32(4)5)56(94)78-41(20-31(2)3)55(93)76-40(16-17-48(64)86)53(91)80-46(25-49(87)88)60(98)82-47(28-84)51(65)89/h26-27,29-34,38-47,50,84H,10-25,28,63H2,1-9H3,(H2,64,86)(H2,65,89)(H,68,71)(H,69,72)(H,73,85)(H,74,96)(H,75,97)(H,76,93)(H,77,90)(H,78,94)(H,79,95)(H,80,91)(H,81,99)(H,82,98)(H,83,92)(H,87,88)(H4,66,67,70)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462989
(CHEMBL4251065)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N1)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |r| Show InChI InChI=1S/C83H142N24O19/c1-14-46(11)66(68(86)113)106-77(122)59(37-49-24-26-50(108)27-25-49)102-79(124)62-38-51(109)41-107(62)81(126)48(13)95-73(118)55(33-42(3)4)96-64(111)23-17-16-18-30-91-70(115)54(28-29-63(85)110)98-74(119)56(34-43(5)6)101-75(120)57(35-44(7)8)100-72(117)53(22-20-32-93-83(89)90)97-78(123)61-40-94-71(116)60(99-69(114)52(84)21-19-31-92-82(87)88)39-65(112)105-67(47(12)15-2)80(125)103-58(36-45(9)10)76(121)104-61/h24-27,42-48,51-62,66-67,108-109H,14-23,28-41,84H2,1-13H3,(H2,85,110)(H2,86,113)(H,91,115)(H,94,116)(H,95,118)(H,96,111)(H,97,123)(H,98,119)(H,99,114)(H,100,117)(H,101,120)(H,102,124)(H,103,125)(H,104,121)(H,105,112)(H,106,122)(H4,87,88,92)(H4,89,90,93)/t46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FITC-labelled compound after 1 ... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462992
(CHEMBL4251127)Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:13| Show InChI InChI=1S/C82H146N34O19/c1-44(2)37-55(68(128)109-54(27-28-60(84)119)67(127)111-58(40-61(120)121)71(131)112-59(42-117)62(85)122)113-74(134)82(7)30-14-11-9-8-10-13-29-81(6,75(135)114-56(38-45(3)4)69(129)110-57(39-47-41-96-43-102-47)70(130)108-53(73(133)116-82)26-20-36-101-80(94)95)115-72(132)52(21-12-15-31-83)107-66(126)51(25-19-35-100-79(92)93)106-65(125)50(24-18-34-99-78(90)91)105-64(124)49(23-17-33-98-77(88)89)104-63(123)48(103-46(5)118)22-16-32-97-76(86)87/h8-9,41,43-45,48-59,117H,10-40,42,83H2,1-7H3,(H2,84,119)(H2,85,122)(H,96,102)(H,103,118)(H,104,123)(H,105,124)(H,106,125)(H,107,126)(H,108,130)(H,109,128)(H,110,129)(H,111,127)(H,112,131)(H,113,134)(H,114,135)(H,115,132)(H,116,133)(H,120,121)(H4,86,87,97)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)/b9-8-/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,81-,82-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant N-terminal His6-tagged ERalpha LBD (unknown origin) (299 to 554 residues) by surface plasmon resonance method |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462978
(CHEMBL4243051)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r| Show InChI InChI=1S/C62H105N21O16/c1-10-34(8)50(83-54(92)38(14-11-12-18-63)74-58(96)44(73-35(9)85)23-36-26-68-29-71-36)61(99)81-43(22-33(6)7)57(95)79-45(24-37-27-69-30-72-37)59(97)75-39(15-13-19-70-62(66)67)52(90)77-42(21-32(4)5)56(94)78-41(20-31(2)3)55(93)76-40(16-17-48(64)86)53(91)80-46(25-49(87)88)60(98)82-47(28-84)51(65)89/h26-27,29-34,38-47,50,84H,10-25,28,63H2,1-9H3,(H2,64,86)(H2,65,89)(H,68,71)(H,69,72)(H,73,85)(H,74,96)(H,75,97)(H,76,93)(H,77,90)(H,78,94)(H,79,95)(H,80,91)(H,81,99)(H,82,98)(H,83,92)(H,87,88)(H4,66,67,70)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant N-terminal His6-tagged ERalpha LBD (unknown origin) (299 to 554 residues) by surface plasmon resonance method |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462975
(CHEMBL4240793)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:63| Show InChI InChI=1S/C76H131N21O19/c1-12-45(8)60(95-65(108)49(25-18-22-32-78)87-67(110)55(37-47-39-82-41-84-47)90-62(105)48(24-17-21-31-77)86-64(107)51(85-46(9)99)27-28-58(100)101)71(114)91-54(36-44(6)7)70(113)97-75(10)29-19-15-13-14-16-20-30-76(11,73(116)94-56(38-59(102)103)68(111)92-57(40-98)61(79)104)96-69(112)53(35-43(4)5)89-66(109)52(34-42(2)3)88-63(106)50(93-72(75)115)26-23-33-83-74(80)81/h13-14,39,41-45,48-57,60,98H,12,15-38,40,77-78H2,1-11H3,(H2,79,104)(H,82,84)(H,85,99)(H,86,107)(H,87,110)(H,88,106)(H,89,109)(H,90,105)(H,91,114)(H,92,111)(H,93,115)(H,94,116)(H,95,108)(H,96,112)(H,97,113)(H,100,101)(H,102,103)(H4,80,81,83)/b14-13-/t45-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,75-,76-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 75 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462975
(CHEMBL4240793)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:63| Show InChI InChI=1S/C76H131N21O19/c1-12-45(8)60(95-65(108)49(25-18-22-32-78)87-67(110)55(37-47-39-82-41-84-47)90-62(105)48(24-17-21-31-77)86-64(107)51(85-46(9)99)27-28-58(100)101)71(114)91-54(36-44(6)7)70(113)97-75(10)29-19-15-13-14-16-20-30-76(11,73(116)94-56(38-59(102)103)68(111)92-57(40-98)61(79)104)96-69(112)53(35-43(4)5)89-66(109)52(34-42(2)3)88-63(106)50(93-72(75)115)26-23-33-83-74(80)81/h13-14,39,41-45,48-57,60,98H,12,15-38,40,77-78H2,1-11H3,(H2,79,104)(H,82,84)(H,85,99)(H,86,107)(H,87,110)(H,88,106)(H,89,109)(H,90,105)(H,91,114)(H,92,111)(H,93,115)(H,94,116)(H,95,108)(H,96,112)(H,97,113)(H,100,101)(H,102,103)(H4,80,81,83)/b14-13-/t45-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,75-,76-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 155 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462981
(CHEMBL4247363)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@](C)(CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O)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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O |r,c:13| Show InChI InChI=1S/C64H103N17O16/c1-12-37(8)51-60(95)76-43(24-35(4)5)55(90)74-46(27-40-30-68-33-70-40)59(94)81-63(10,21-17-15-13-14-16-18-22-64(11,62(97)79-51)80-58(93)45(71-38(9)83)26-39-29-67-32-69-39)61(96)78-44(25-36(6)7)56(91)73-42(23-34(2)3)54(89)72-41(19-20-49(65)84)53(88)75-47(28-50(85)86)57(92)77-48(31-82)52(66)87/h13-14,29-30,32-37,41-48,51,82H,12,15-28,31H2,1-11H3,(H2,65,84)(H2,66,87)(H,67,69)(H,68,70)(H,71,83)(H,72,89)(H,73,91)(H,74,90)(H,75,88)(H,76,95)(H,77,92)(H,78,96)(H,79,97)(H,80,93)(H,81,94)(H,85,86)/b14-13-/t37-,41-,42-,43-,44-,45-,46-,47-,48-,51-,63-,64-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 674 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462994
(CHEMBL4249352)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(N)=O |r| Show InChI InChI=1S/C82H142N28O21S/c1-12-44(10)64(109-72(123)50(17-13-14-26-83)99-76(127)59(33-46-35-91-38-95-46)106-69(120)51(18-15-27-93-81(87)88)98-71(122)54(22-25-63(115)116)102-80(131)65(45(11)111)110-78(129)58(32-43(8)9)103-67(118)48(84)37-132)79(130)108-57(31-42(6)7)75(126)107-60(34-47-36-92-39-96-47)77(128)100-52(19-16-28-94-82(89)90)68(119)104-56(30-41(4)5)74(125)105-55(29-40(2)3)73(124)101-53(20-23-61(85)112)70(121)97-49(66(86)117)21-24-62(113)114/h35-36,38-45,48-60,64-65,111,132H,12-34,37,83-84H2,1-11H3,(H2,85,112)(H2,86,117)(H,91,95)(H,92,96)(H,97,121)(H,98,122)(H,99,127)(H,100,128)(H,101,124)(H,102,131)(H,103,118)(H,104,119)(H,105,125)(H,106,120)(H,107,126)(H,108,130)(H,109,123)(H,110,129)(H,113,114)(H,115,116)(H4,87,88,93)(H4,89,90,94)/t44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Displacement of THC-ketone from human ERalpha LBD (304 to 554 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence assay |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462982
(CHEMBL4244200)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:22| Show InChI InChI=1S/C86H147N23O23/c1-12-50(8)69(107-75(123)54(26-18-23-37-88)106-84(132)86(11)35-21-16-14-13-15-20-34-85(10,108-51(9)111)83(131)105-53(25-17-22-36-87)71(119)96-58(30-33-67(114)115)72(120)95-55(81(129)109-86)27-19-24-38-89)82(130)103-61(41-49(6)7)78(126)101-62(42-52-44-93-46-94-52)79(127)98-56(28-31-65(90)112)73(121)99-60(40-48(4)5)77(125)100-59(39-47(2)3)76(124)97-57(29-32-66(91)113)74(122)102-63(43-68(116)117)80(128)104-64(45-110)70(92)118/h13-14,44,46-50,53-64,69,110H,12,15-43,45,87-89H2,1-11H3,(H2,90,112)(H2,91,113)(H2,92,118)(H,93,94)(H,95,120)(H,96,119)(H,97,124)(H,98,127)(H,99,121)(H,100,125)(H,101,126)(H,102,122)(H,103,130)(H,104,128)(H,105,131)(H,106,132)(H,107,123)(H,108,111)(H,109,129)(H,114,115)(H,116,117)/b14-13-/t50-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,85-,86-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 8.30E+3 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462977
(CHEMBL4247980)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)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@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C(C)C)C(N)=O |r,c:90| Show InChI InChI=1S/C82H137N23O21/c1-14-47(10)65(102-68(114)51(23-19-22-30-83)92-72(118)57(91-48(11)109)34-49-36-87-41-89-49)78(124)98-56(33-45(6)7)71(117)97-58(35-50-37-88-42-90-50)73(119)93-52(24-26-62(84)110)67(113)95-55(32-44(4)5)70(116)96-54(31-43(2)3)69(115)94-53(25-27-63(85)111)76(122)104-81(12)28-20-17-15-16-18-21-29-82(13,80(126)103-64(46(8)9)66(86)112)105-77(123)61(40-108)100-74(120)59(38-106)99-75(121)60(39-107)101-79(81)125/h15-16,36-37,41-47,51-61,64-65,106-108H,14,17-35,38-40,83H2,1-13H3,(H2,84,110)(H2,85,111)(H2,86,112)(H,87,89)(H,88,90)(H,91,109)(H,92,118)(H,93,119)(H,94,115)(H,95,113)(H,96,116)(H,97,117)(H,98,124)(H,99,121)(H,100,120)(H,101,125)(H,102,114)(H,103,126)(H,104,122)(H,105,123)/b16-15-/t47-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,81-,82-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462986
(CHEMBL4244651)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)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(N)=O |r| Show InChI InChI=1S/C71H120N22O16/c1-12-39(8)57(93-60(100)41(10)83-61(101)48(22-17-29-79-70(75)76)86-63(103)47(21-15-16-28-72)87-68(108)54(84-42(11)94)34-43-35-81-45-20-14-13-19-44(43)45)69(109)92-53(33-38(6)7)66(106)88-49(23-18-30-80-71(77)78)62(102)82-40(9)59(99)90-51(31-36(2)3)67(107)91-52(32-37(4)5)65(105)89-50(24-26-55(73)95)64(104)85-46(58(74)98)25-27-56(96)97/h13-14,19-20,35-41,46-54,57,81H,12,15-18,21-34,72H2,1-11H3,(H2,73,95)(H2,74,98)(H,82,102)(H,83,101)(H,84,94)(H,85,104)(H,86,103)(H,87,108)(H,88,106)(H,89,105)(H,90,99)(H,91,107)(H,92,109)(H,93,100)(H,96,97)(H4,75,76,79)(H4,77,78,80)/t39-,40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FAM-labelled compound after 1 h... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462977
(CHEMBL4247980)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)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@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C(C)C)C(N)=O |r,c:90| Show InChI InChI=1S/C82H137N23O21/c1-14-47(10)65(102-68(114)51(23-19-22-30-83)92-72(118)57(91-48(11)109)34-49-36-87-41-89-49)78(124)98-56(33-45(6)7)71(117)97-58(35-50-37-88-42-90-50)73(119)93-52(24-26-62(84)110)67(113)95-55(32-44(4)5)70(116)96-54(31-43(2)3)69(115)94-53(25-27-63(85)111)76(122)104-81(12)28-20-17-15-16-18-21-29-82(13,80(126)103-64(46(8)9)66(86)112)105-77(123)61(40-108)100-74(120)59(38-106)99-75(121)60(39-107)101-79(81)125/h15-16,36-37,41-47,51-61,64-65,106-108H,14,17-35,38-40,83H2,1-13H3,(H2,84,110)(H2,85,111)(H2,86,112)(H,87,89)(H,88,90)(H,91,109)(H,92,118)(H,93,119)(H,94,115)(H,95,113)(H,96,116)(H,97,117)(H,98,124)(H,99,121)(H,100,120)(H,101,125)(H,102,114)(H,103,126)(H,104,122)(H,105,123)/b16-15-/t47-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,81-,82-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462986
(CHEMBL4244651)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)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(N)=O |r| Show InChI InChI=1S/C71H120N22O16/c1-12-39(8)57(93-60(100)41(10)83-61(101)48(22-17-29-79-70(75)76)86-63(103)47(21-15-16-28-72)87-68(108)54(84-42(11)94)34-43-35-81-45-20-14-13-19-44(43)45)69(109)92-53(33-38(6)7)66(106)88-49(23-18-30-80-71(77)78)62(102)82-40(9)59(99)90-51(31-36(2)3)67(107)91-52(32-37(4)5)65(105)89-50(24-26-55(73)95)64(104)85-46(58(74)98)25-27-56(96)97/h13-14,19-20,35-41,46-54,57,81H,12,15-18,21-34,72H2,1-11H3,(H2,73,95)(H2,74,98)(H,82,102)(H,83,101)(H,84,94)(H,85,104)(H,86,103)(H,87,108)(H,88,106)(H,89,105)(H,90,99)(H,91,107)(H,92,109)(H,93,100)(H,96,97)(H4,75,76,79)(H4,77,78,80)/t39-,40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 179 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) using ... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462979
(CHEMBL4244282)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CS\C=C\CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC1=O)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(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:11| Show InChI InChI=1S/C73H122N22O15S/c1-9-42(8)59-71(110)93-55(35-41(6)7)68(107)89-50(23-17-30-82-72(78)79)63(102)87-49(64(103)91-54(34-40(4)5)69(108)92-53(33-39(2)3)67(106)90-52(25-27-57(76)96)66(105)85-47(60(77)99)26-28-58(97)98)21-11-10-16-32-111-38-56(70(109)95-59)94-65(104)51(24-18-31-83-73(80)81)88-62(101)48(22-14-15-29-74)86-61(100)45(75)36-43-37-84-46-20-13-12-19-44(43)46/h12-13,16,19-20,32,37,39-42,45,47-56,59,84H,9-11,14-15,17-18,21-31,33-36,38,74-75H2,1-8H3,(H2,76,96)(H2,77,99)(H,85,105)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,106)(H,91,103)(H,92,108)(H,93,110)(H,94,104)(H,95,109)(H,97,98)(H4,78,79,82)(H4,80,81,83)/b32-16+/t42-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 178 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) using ... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462983
(CHEMBL4240492)Show SMILES CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NC[C@H](NC(=O)[C@H](CC(C)C)NC1=O)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(N)=O |r| Show InChI InChI=1S/C48H88N18O11/c1-9-26(8)37-46(77)64-32(20-25(6)7)44(75)65-34(22-58-40(71)33(21-36(68)66-37)61-39(70)27(49)12-10-16-56-47(52)53)45(76)60-29(13-11-17-57-48(54)55)41(72)62-31(19-24(4)5)43(74)63-30(18-23(2)3)42(73)59-28(38(51)69)14-15-35(50)67/h23-34,37H,9-22,49H2,1-8H3,(H2,50,67)(H2,51,69)(H,58,71)(H,59,73)(H,60,76)(H,61,70)(H,62,72)(H,63,74)(H,64,77)(H,65,75)(H,66,68)(H4,52,53,56)(H4,54,55,57)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,37-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 85 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FITC-labelled compound after 1 ... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462982
(CHEMBL4244200)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:22| Show InChI InChI=1S/C86H147N23O23/c1-12-50(8)69(107-75(123)54(26-18-23-37-88)106-84(132)86(11)35-21-16-14-13-15-20-34-85(10,108-51(9)111)83(131)105-53(25-17-22-36-87)71(119)96-58(30-33-67(114)115)72(120)95-55(81(129)109-86)27-19-24-38-89)82(130)103-61(41-49(6)7)78(126)101-62(42-52-44-93-46-94-52)79(127)98-56(28-31-65(90)112)73(121)99-60(40-48(4)5)77(125)100-59(39-47(2)3)76(124)97-57(29-32-66(91)113)74(122)102-63(43-68(116)117)80(128)104-64(45-110)70(92)118/h13-14,44,46-50,53-64,69,110H,12,15-43,45,87-89H2,1-11H3,(H2,90,112)(H2,91,113)(H2,92,118)(H,93,94)(H,95,120)(H,96,119)(H,97,124)(H,98,127)(H,99,121)(H,100,125)(H,101,126)(H,102,122)(H,103,130)(H,104,128)(H,105,131)(H,106,132)(H,107,123)(H,108,111)(H,109,129)(H,114,115)(H,116,117)/b14-13-/t50-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,85-,86-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462981
(CHEMBL4247363)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@](C)(CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O)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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O |r,c:13| Show InChI InChI=1S/C64H103N17O16/c1-12-37(8)51-60(95)76-43(24-35(4)5)55(90)74-46(27-40-30-68-33-70-40)59(94)81-63(10,21-17-15-13-14-16-18-22-64(11,62(97)79-51)80-58(93)45(71-38(9)83)26-39-29-67-32-69-39)61(96)78-44(25-36(6)7)56(91)73-42(23-34(2)3)54(89)72-41(19-20-49(65)84)53(88)75-47(28-50(85)86)57(92)77-48(31-82)52(66)87/h13-14,29-30,32-37,41-48,51,82H,12,15-28,31H2,1-11H3,(H2,65,84)(H2,66,87)(H,67,69)(H,68,70)(H,71,83)(H,72,89)(H,73,91)(H,74,90)(H,75,88)(H,76,95)(H,77,92)(H,78,96)(H,79,97)(H,80,93)(H,81,94)(H,85,86)/b14-13-/t37-,41-,42-,43-,44-,45-,46-,47-,48-,51-,63-,64-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.99E+3 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50462979
(CHEMBL4244282)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CS\C=C\CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC1=O)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(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:11| Show InChI InChI=1S/C73H122N22O15S/c1-9-42(8)59-71(110)93-55(35-41(6)7)68(107)89-50(23-17-30-82-72(78)79)63(102)87-49(64(103)91-54(34-40(4)5)69(108)92-53(33-39(2)3)67(106)90-52(25-27-57(76)96)66(105)85-47(60(77)99)26-28-58(97)98)21-11-10-16-32-111-38-56(70(109)95-59)94-65(104)51(24-18-31-83-73(80)81)88-62(101)48(22-14-15-29-74)86-61(100)45(75)36-43-37-84-46-20-13-12-19-44(43)46/h12-13,16,19-20,32,37,39-42,45,47-56,59,84H,9-11,14-15,17-18,21-31,33-36,38,74-75H2,1-8H3,(H2,76,96)(H2,77,99)(H,85,105)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,106)(H,91,103)(H,92,108)(H,93,110)(H,94,104)(H,95,109)(H,97,98)(H4,78,79,82)(H4,80,81,83)/b32-16+/t42-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 101 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FAM-labelled compound after 1 h... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50462980
(CHEMBL4243758)Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r,c:13| Show InChI InChI=1S/C63H101N19O17/c1-34(2)24-42(53(91)74-40(17-19-48(65)85)52(90)77-46(28-50(87)88)57(95)78-47(31-83)51(67)89)79-61(99)63(7)22-14-11-9-8-10-13-21-62(6,81-58(96)39(16-12-15-23-64)73-55(93)44(72-36(5)84)26-37-29-68-32-70-37)60(98)80-43(25-35(3)4)54(92)76-45(27-38-30-69-33-71-38)56(94)75-41(59(97)82-63)18-20-49(66)86/h8-9,29-30,32-35,39-47,83H,10-28,31,64H2,1-7H3,(H2,65,85)(H2,66,86)(H2,67,89)(H,68,70)(H,69,71)(H,72,84)(H,73,93)(H,74,91)(H,75,94)(H,76,92)(H,77,90)(H,78,95)(H,79,99)(H,80,98)(H,81,96)(H,82,97)(H,87,88)/b9-8-/t39-,40-,41-,42-,43-,44-,45-,46-,47-,62-,63-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 632 | n/a | n/a | n/a | n/a | n/a |
Peking University Shenzhen Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur... |
Bioorg Med Chem Lett 28: 2827-2836 (2018)
Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB |
More data for this
Ligand-Target Pair | |
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