Found 10 hits Enz. Inhib. hit(s) with all data for entry = 11291 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)) | BDBM50125052
(CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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| PDB
| n/a | n/a | 0.372 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
(CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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| PDB
| n/a | n/a | 0.372 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
(CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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| PDB
| n/a | n/a | <0.640 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
(CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125054
(CHEMBL3623003 | US10130617, Example 2 | WO-2014/19...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C25H27FN2O2/c1-16-14-20-19-6-4-5-7-21(19)27-23(20)24(28(16)15-25(2,3)26)18-11-8-17(9-12-18)10-13-22(29)30/h4-13,16,24,27H,14-15H2,1-3H3,(H,29,30)/b13-10+/t16-,24-/m1/s1 | PDB
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| CHEMBL
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| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM605424
(US11672785, Compound C)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1ccc(OCCN2CC(CF)C2)cc1 |r| | PDB
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| PC cid
PC sid
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| | n/a | n/a | 1.35 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50503111
(CHEMBL4528514 | US11672785, Goodacre Compound 102 ...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r| Show InChI InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1 | PDB
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| PC cid
PC sid
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UniChem
| PDB
| n/a | n/a | 1.62 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM605419
(US11672785, Example Fulvestrant)Show SMILES CC12CCC3C(C1CCC2O)C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 | PDB
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| PC cid
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| | n/a | n/a | 2.29 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM605421
(US11672785, Compound B)Show SMILES CCCN1CC(C1)Oc1ccc(cc1)[C@H]1N(CC(C)(C)F)[C@H](C)Cc2c1[nH]c1ccccc21 |r| | PDB
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| | n/a | n/a | 2.69 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50542087
(CHEMBL4635493 | US11672785, Goodacre Compound 107)Show SMILES CCCN1CC(C1)Oc1cc(F)c([C@H]2N(CC(C)(C)F)[C@H](C)Cc3c2[nH]c2ccccc32)c(F)c1 |r| Show InChI InChI=1S/C28H34F3N3O/c1-5-10-33-14-19(15-33)35-18-12-22(29)25(23(30)13-18)27-26-21(20-8-6-7-9-24(20)32-26)11-17(2)34(27)16-28(3,4)31/h6-9,12-13,17,19,27,32H,5,10-11,14-16H2,1-4H3/t17-,27-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| | n/a | n/a | 2.82 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this
Ligand-Target Pair | |
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