Found 59 hits with Last Name = 'swett' and Initial = 'rj' 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 |
|---|
Alpha-1-antitrypsin
(Human) | BDBM629221
(Synthesis of 4-(1-(4-fluorophenyl)-5-hydroxy-2-(1-...)Show SMILES COCC(C)(C)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629222
(Synthesis of 4-(2-(I-cyano-2-methylpropan-2-yl)-1-...)Show SMILES CC(C)(CC#N)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629189
(US20230339915, Compound 57)Show SMILES CC(C)c1c(C2CC3(C[C@@H](C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(F)c1 |r,wU:9.11,(3.93,.11,;3.16,-1.22,;3.93,-2.56,;1.62,-1.23,;.71,.01,;1.23,1.46,;2.57,2.23,;1.8,3.57,;3.13,4.34,;2.36,5.67,;1.03,4.9,;2.88,7.12,;4.39,7.4,;1.88,8.3,;.46,2.8,;-.75,-.46,;-2.09,.31,;-3.42,-.46,;-4.76,.29,;-3.42,-2,;-2.09,-2.77,;-.75,-2,;.71,-2.48,;1.2,-3.94,;.21,-5.12,;.74,-6.57,;2.26,-6.83,;2.74,-8.3,;3.24,-5.65,;4.76,-5.92,;2.72,-4.2,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629223
(US20230339915, Compound 167)Show SMILES CC(C)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629225
(US20230339915, Compound 170)Show SMILES CC(C)c1c(-c2ccc(cc2C)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |(3.98,.74,;3.18,-.58,;3.93,-1.92,;1.64,-.58,;.74,.66,;1.22,2.12,;2.74,2.41,;3.24,3.87,;2.23,5.03,;.72,4.74,;.22,3.29,;-1.29,2.95,;2.76,6.48,;4.28,6.75,;1.77,7.66,;-.73,.19,;-2.06,.96,;-3.39,.19,;-4.75,.92,;-3.39,-1.35,;-2.06,-2.12,;-.73,-1.35,;.74,-1.83,;1.25,-3.28,;.23,-4.44,;.73,-5.9,;2.24,-6.2,;2.73,-7.66,;3.25,-5.04,;4.75,-5.42,;2.76,-3.58,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629227
(Synthesis of 4-(6-chloro-1-(4-fluorophenyl)-5-hydr...)Show SMILES COCC(C)(C)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)c(Cl)cc2n1-c1ccc(F)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629228
(Synthesis of 4-(4-chloro-1-(4-fluorophenyl)-5-hydr...)Show SMILES COCC(C)(C)c1c(-c2ccc(cc2)C(O)=O)c2c(Cl)c(O)ccc2n1-c1ccc(F)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629202
(US20230339915, Compound 80)Show SMILES CC(C)c1c(C2CC3(CC(C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)cc1 |w:9.11,(4.15,.08,;3.35,-1.24,;4.1,-2.58,;1.81,-1.25,;.91,-0,;1.39,1.46,;.62,2.79,;1.96,3.56,;1.19,4.9,;2.52,5.67,;3.29,4.33,;3.07,7.11,;4.59,7.36,;2.09,8.3,;2.73,2.23,;-.56,-.48,;-1.89,.29,;-3.22,-.48,;-4.59,.24,;-3.22,-2.02,;-1.89,-2.79,;-.56,-2.02,;.91,-2.49,;1.39,-3.95,;2.91,-4.22,;3.44,-5.67,;2.45,-6.85,;2.96,-8.3,;.93,-6.58,;.41,-5.13,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629218
(US20230339915, Compound 148)Show SMILES CC(C)c1c(C2CC3(C2)C[C@](F)(C3)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:10.14,wD:10.11,(-1.64,2.1,;-.87,.77,;-1.64,-.56,;.67,.77,;1.58,-.48,;1.1,-1.94,;1.8,-3.31,;.43,-4.01,;-.27,-2.64,;1.13,-5.38,;-.24,-6.08,;-1.62,-6.78,;-.94,-4.71,;.46,-7.46,;-.38,-8.75,;1.99,-7.54,;3.04,-0,;4.38,-.77,;5.71,-0,;7.04,-.77,;5.71,1.54,;4.38,2.31,;3.04,1.54,;1.58,2.02,;1.1,3.48,;2.13,4.62,;1.66,6.09,;.15,6.41,;-.32,7.87,;-.88,5.26,;-2.39,5.58,;-.4,3.8,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629207
(US20230339915, Compound 97)Show SMILES CC(C)c1c(C2CC3(CC(C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |w:9.11,(3.97,.13,;3.17,-1.18,;3.92,-2.53,;1.63,-1.19,;.73,.05,;1.2,1.52,;2.58,2.22,;1.88,3.59,;3.25,4.29,;2.55,5.66,;1.18,4.96,;3.03,7.12,;4.53,7.44,;1.99,8.27,;.5,2.89,;-.74,-.42,;-2.07,.35,;-3.4,-.42,;-4.75,.32,;-3.4,-1.96,;-2.07,-2.73,;-.74,-1.96,;.73,-2.44,;1.21,-3.9,;.21,-5.07,;.72,-6.52,;2.24,-6.81,;2.72,-8.27,;3.24,-5.64,;4.75,-5.92,;2.73,-4.18,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629224
(US20230339915, Compound 168)Show SMILES CC(C)c1c(-c2cccc(c2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629203
(US20230339915, Compound 89)Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2c(F)c(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,wD:7.9,(3.96,1.17,;3.19,-.17,;3.96,-1.5,;1.65,-.17,;.74,1.08,;1.21,2.55,;.44,3.88,;1.78,4.65,;2.55,3.32,;2.22,6.12,;3.72,6.47,;1.17,7.25,;-.72,.6,;-2.06,1.37,;-2.06,2.91,;-3.39,.6,;-4.74,1.34,;-3.39,-.94,;-2.06,-1.71,;-.72,-.94,;.74,-1.41,;1.25,-2.87,;.23,-4.02,;.72,-5.48,;2.23,-5.78,;2.71,-7.25,;3.25,-4.63,;4.74,-5,;2.76,-3.17,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629190
(US20230339915, Compound 58)Show SMILES CC(C)c1c(C2CC3(C[C@@H](C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(F)c1 |r,wD:9.11,(3.93,.11,;3.16,-1.22,;3.93,-2.56,;1.62,-1.23,;.71,.01,;1.23,1.46,;2.57,2.23,;1.8,3.57,;1.03,4.9,;2.36,5.67,;3.13,4.34,;2.88,7.12,;4.39,7.4,;1.88,8.3,;.46,2.8,;-.75,-.46,;-2.09,.31,;-3.42,-.46,;-4.76,.29,;-3.42,-2,;-2.09,-2.77,;-.75,-2,;.71,-2.48,;1.2,-3.94,;.21,-5.12,;.74,-6.57,;2.26,-6.83,;2.74,-8.3,;3.24,-5.65,;4.76,-5.92,;2.72,-4.2,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629183
(US20230339915, Compound 22)Show SMILES CC(C)c1c([C@H]2C[C@@](C)(C2)C(O)=O)c2c(F)c(O)c(F)cc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.7,wD:7.10,(3.97,1.3,;3.18,-.02,;3.94,-1.36,;1.64,-.01,;.73,1.23,;1.23,2.69,;.46,4.02,;1.79,4.79,;1.04,6.14,;2.56,3.46,;3.15,5.52,;4.47,4.73,;3.16,7.06,;-.73,.76,;-2.07,1.53,;-2.07,3.07,;-3.4,.76,;-4.75,1.5,;-3.4,-.78,;-4.7,-1.61,;-2.07,-1.55,;-.73,-.78,;.73,-1.26,;1.23,-2.72,;.24,-3.9,;.77,-5.35,;2.28,-5.61,;2.8,-7.06,;3.38,-4.41,;4.9,-4.66,;2.74,-2.98,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629226
(US20230339915, Compound 172)Show SMILES CC(C)c1c(-c2cncc(c2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629219
(US20230339915, Compound 149)Show SMILES CC(C)c1c(C2CC3(C2)C[C@](F)(C3)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:10.11,wD:10.14,(-1.64,2.1,;-.87,.77,;-1.64,-.56,;.67,.77,;1.58,-.48,;1.1,-1.94,;1.8,-3.31,;.43,-4.01,;-.27,-2.64,;-.94,-4.71,;-.24,-6.08,;-1.62,-6.78,;1.13,-5.38,;.46,-7.46,;-.38,-8.75,;1.99,-7.54,;3.04,-0,;4.38,-.77,;5.71,-0,;7.04,-.77,;5.71,1.54,;4.38,2.31,;3.04,1.54,;1.58,2.02,;1.1,3.48,;2.13,4.62,;1.66,6.09,;.15,6.41,;-.32,7.87,;-.88,5.26,;-2.39,5.58,;-.4,3.8,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629199
(US20230339915, Compound 77)Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(Cl)c1 |r,wU:5.4,wD:7.9,(3.99,1.15,;3.19,-.17,;3.95,-1.51,;1.65,-.18,;.75,1.07,;1.24,2.53,;.47,3.86,;1.81,4.63,;2.58,3.3,;2.29,6.09,;3.8,6.42,;1.27,7.25,;-.72,.59,;-2.05,1.36,;-3.38,.59,;-4.74,1.32,;-3.38,-.95,;-2.05,-1.72,;-.72,-.95,;.75,-1.42,;1.25,-2.88,;.25,-4.04,;.76,-5.5,;2.27,-5.78,;2.76,-7.25,;3.27,-4.62,;4.74,-4.97,;2.77,-3.16,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629200
(US20230339915, Compound 78)Show SMILES CC(C)c1c([C@@H]2C[C@@H](C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(Cl)c1 |r,wU:5.4,7.9,(3.97,1.16,;3.18,-.16,;3.92,-1.51,;1.64,-.18,;.73,1.07,;1.22,2.53,;2.55,3.3,;1.78,4.63,;.45,3.86,;2.24,6.1,;3.73,6.47,;1.19,7.23,;-.73,.59,;-2.07,1.36,;-3.4,.59,;-4.74,1.35,;-3.4,-.95,;-2.07,-1.72,;-.73,-.95,;.73,-1.43,;1.22,-2.89,;.23,-4.07,;.76,-5.51,;2.28,-5.78,;2.79,-7.23,;3.26,-4.6,;4.74,-4.88,;2.74,-3.15,)| | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629201
(US20230339915, Compound 79)Show SMILES CC(C)c1c([C@H]2CC[C@@H](C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r| | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629204
(US20230339915, Compound 90)Show SMILES CC(C)c1c([C@@H]2C[C@@H](C2)C(O)=O)c2c(F)c(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.9,(3.96,1.17,;3.19,-.17,;3.96,-1.5,;1.65,-.17,;.74,1.08,;1.21,2.55,;2.55,3.32,;1.78,4.65,;.44,3.88,;2.22,6.12,;3.72,6.47,;1.17,7.25,;-.72,.6,;-2.06,1.37,;-2.06,2.91,;-3.39,.6,;-4.74,1.34,;-3.39,-.94,;-2.06,-1.71,;-.72,-.94,;.74,-1.41,;1.25,-2.87,;.23,-4.02,;.72,-5.48,;2.23,-5.78,;2.71,-7.25,;3.25,-4.63,;4.74,-5,;2.76,-3.17,)| | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629205
(US20230339915, Compound 92)Show SMILES CC(C)c1c(C(C)CCC(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629206
(US20230339915, Compound 95)Show SMILES CC(C)c1c([C@H]2C[C@@](C)(C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.7,wD:7.10,(3.97,1.28,;3.18,-.04,;3.93,-1.38,;1.64,-.03,;.73,1.22,;1.22,2.68,;.45,4.01,;1.78,4.78,;1.03,6.13,;2.55,3.45,;3.12,5.55,;4.44,4.75,;3.12,7.09,;-.73,.74,;-2.07,1.51,;-3.4,.74,;-4.77,1.44,;-3.4,-.8,;-2.07,-1.57,;-.73,-.8,;.73,-1.27,;1.23,-2.73,;.25,-3.91,;.77,-5.35,;2.29,-5.62,;2.75,-7.09,;3.28,-4.44,;4.77,-4.81,;2.75,-2.99,)| | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629208
(US20230339915, Compound 99)Show SMILES Cc1cc(ccc1F)-n1c(C2CCOCC2)c([C@H]2C[C@@](C)(C2)C(O)=O)c2cc(O)ccc12 |r,wU:17.18,19.21,wD:19.24,(3.98,-4.73,;2.47,-4.45,;1.96,-3,;.44,-2.71,;-.56,-3.88,;-.05,-5.34,;1.46,-5.62,;1.94,-7.08,;-.05,-1.25,;.86,-.01,;2.4,0,;3.15,-1.35,;4.73,-1.35,;5.53,0,;4.73,1.32,;3.19,1.32,;-.05,1.24,;.43,2.7,;-.27,4.07,;1.1,4.77,;.33,6.11,;1.8,3.4,;2.44,5.54,;3.77,4.77,;2.44,7.08,;-1.51,.76,;-2.84,1.53,;-4.18,.76,;-5.53,1.51,;-4.18,-.78,;-2.84,-1.55,;-1.51,-.78,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629209
(US20230339915, Compound 104)Show SMILES CC(C)c1c(CC2(CC2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629210
(US20230339915, Compound 108)Show SMILES Cc1cc(ccc1F)-n1c(C2CCOCC2)c([C@H]2C[C@@](CF)(C2)C(O)=O)c2cc(O)ccc12 |r,wU:19.21,17.18,wD:19.25,(4.01,-4.74,;2.51,-4.43,;2,-2.98,;.48,-2.69,;-.52,-3.86,;-.01,-5.31,;1.5,-5.6,;1.98,-7.06,;-.02,-1.23,;.89,.01,;2.43,0,;3.2,1.34,;4.74,1.34,;5.51,0,;4.74,-1.33,;3.2,-1.33,;-.02,1.26,;.47,2.72,;-.3,4.05,;1.03,4.82,;.3,6.18,;-1.24,6.18,;1.8,3.49,;2.4,5.52,;3.7,4.68,;2.41,7.06,;-1.48,.78,;-2.82,1.55,;-4.15,.78,;-5.51,1.51,;-4.15,-.76,;-2.82,-1.53,;-1.48,-.76,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629211
(US20230339915, Compound 129)Show SMILES CC(C)c1c([C@H]2C[C@@H]2C(O)=O)c2cc(O)c(F)cc2n1-c1ccc(F)c(C)c1 |r| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629212
(US20230339915, Compound 130)Show SMILES CC(C)c1c(C2CC2(C)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629213
(US20230339915, Compound 134)Show SMILES CC(C)c1c([C@H]2C[C@@H]2C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629214
(Synthesis of trans-3-(1-(4-fluoro-3-methylphenyl)-...)Show SMILES Cc1cc(ccc1F)-n1c(c([C@H]2C[C@@](C)(C2)C(O)=O)c2cc(O)ccc12)C(F)(F)F |r,wU:13.14,11.11,wD:13.17,(4.76,-4.85,;3.25,-4.56,;2.74,-3.11,;1.23,-2.82,;.22,-3.99,;.73,-5.44,;2.25,-5.73,;2.76,-7.18,;.72,-1.36,;1.63,-.12,;.72,1.13,;1.22,2.59,;.45,3.92,;1.78,4.69,;1.48,6.2,;2.55,3.36,;2.98,5.66,;4.42,5.1,;2.74,7.18,;-.74,.65,;-2.07,1.42,;-3.41,.65,;-4.76,1.38,;-3.41,-.89,;-2.07,-1.66,;-.74,-.89,;3.17,-.12,;3.92,1.22,;4.71,-.12,;3.94,-1.45,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629215
(6-(1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(triflu...)Show SMILES Cc1cc(ccc1F)-n1c(c(C2CC3(CC(C3)C(O)=O)C2)c2cc(O)ccc12)C(F)(F)F |w:15.18,(4.76,-6,;3.25,-5.68,;2.74,-4.23,;1.23,-3.95,;.22,-5.12,;.74,-6.57,;2.25,-6.85,;2.75,-8.31,;.72,-2.49,;1.63,-1.25,;.72,-0,;1.18,1.47,;.41,2.8,;1.74,3.57,;.97,4.91,;2.3,5.68,;3.07,4.34,;2.85,7.12,;4.37,7.37,;1.87,8.31,;2.51,2.24,;-.74,-.48,;-2.08,.29,;-3.41,-.48,;-4.76,.27,;-3.41,-2.02,;-2.08,-2.79,;-.74,-2.02,;3.17,-1.25,;3.94,.08,;4.71,-1.25,;3.92,-2.59,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629216
(US20230339915, Compound 141)Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(F)c1 |r,wU:5.4,wD:7.9,(3.97,1.16,;3.18,-.17,;3.93,-1.51,;1.64,-.17,;.74,1.07,;1.24,2.53,;.47,3.86,;1.8,4.63,;2.57,3.3,;2.3,6.09,;3.82,6.38,;1.3,7.25,;-.73,.6,;-2.06,1.37,;-3.39,.6,;-4.75,1.33,;-3.39,-.94,;-2.06,-1.71,;-.73,-.94,;.74,-1.42,;1.23,-2.88,;.23,-4.05,;.74,-5.5,;2.25,-5.79,;2.73,-7.25,;3.25,-4.62,;4.75,-4.99,;2.75,-3.16,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629217
(US20230339915, Compound 145)Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,wD:7.9,(3.97,1.15,;3.17,-.17,;3.92,-1.52,;1.63,-.18,;.73,1.07,;1.23,2.52,;.46,3.86,;1.79,4.63,;2.56,3.29,;2.3,6.08,;3.81,6.37,;1.29,7.24,;-.74,.59,;-2.07,1.36,;-3.4,.59,;-4.76,1.32,;-3.4,-.95,;-2.07,-1.72,;-.74,-.95,;.73,-1.43,;1.22,-2.88,;.22,-4.05,;.73,-5.5,;2.24,-5.79,;2.75,-7.24,;3.25,-4.62,;4.76,-4.91,;2.74,-3.17,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629220
(6-(1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(triflu...)Show SMILES CC(C)c1c(C2CC(F)(C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |w:4.4,7.10,(3.97,1.35,;3.18,.03,;3.93,-1.32,;1.64,.02,;.73,1.27,;1.2,2.73,;.43,4.07,;1.77,4.84,;1.08,6.21,;2.54,3.5,;3.15,5.52,;4.43,4.66,;3.15,7.05,;-.73,.79,;-2.06,1.56,;-3.4,.79,;-4.76,1.51,;-3.4,-.75,;-2.06,-1.52,;-.73,-.75,;.73,-1.22,;1.22,-2.69,;.22,-3.85,;.73,-5.31,;2.24,-5.59,;2.73,-7.05,;3.25,-4.42,;4.76,-4.71,;2.73,-2.97,)| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629229
(US20230339915, Compound 181)Show SMILES CC(C)c1c(\C=C\C(O)=O)c2cc(O)c(F)cc2n1-c1ccc(F)c(C)c1 | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629230
(1-(1-(4-fluorophenyl)-5-hydroxy-2-methyl-1H-indol-...) | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629231
(US20230339915, Compound 186) | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629232
(US20230339915, Compound 190) | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629233
(3-(1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-isoprop...)Show SMILES CNS(=O)(=O)N1CC(C1)c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2ccc(O)cc12 | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629234
(3-[1-(4-fluoro-3-methyl-phenyl)-5-hydroxy-2-isopro...)Show SMILES CC(C)c1c([C@@H]2C[C@@H](C2)C#N)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.9,(4.22,.79,;3.17,-.34,;4.25,-1.44,;1.63,-.32,;.73,.93,;1.22,2.38,;2.56,3.15,;1.76,4.56,;.45,3.72,;2.13,6.05,;2.5,7.55,;-.74,.45,;-2.07,1.22,;-3.4,.45,;-4.76,1.17,;-3.4,-1.09,;-2.07,-1.86,;-.74,-1.09,;.73,-1.57,;1.23,-3.02,;.23,-4.19,;.74,-5.64,;2.25,-5.93,;2.74,-7.39,;3.25,-4.76,;4.76,-5.07,;2.75,-3.31,)| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629235
(N-((3-(1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-iso...)Show SMILES CC(C)c1c([C@@H]2COC[C@@H]2C#N)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629236
(1-(4-fluoro-3-methyl-phenyl)-2-isopropyl-3-[3-(2H-...)Show SMILES CC(C)c1c([C@@H]2C[C@@H](C2)c2nn[nH]n2)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:7.9,5.4,(3.92,-2.17,;3.22,-.8,;4.07,.49,;1.69,-.79,;.78,.46,;1.34,1.89,;2.67,2.66,;1.9,4,;.57,3.23,;2.44,5.44,;1.54,6.68,;2.44,7.93,;3.91,7.45,;3.91,5.91,;-.68,-.02,;-2.02,.75,;-3.35,-.02,;-4.67,.77,;-3.35,-1.56,;-2.02,-2.33,;-.68,-1.56,;.78,-2.03,;1.22,-3.51,;.17,-4.64,;.63,-6.11,;2.13,-6.45,;2.57,-7.93,;3.17,-5.32,;4.67,-5.68,;2.72,-3.85,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629237
(US20230339915, Compound 219)Show SMILES CC(C)c1c([C@@H]2C[C@@H](C2)C(=O)NS(C)(=O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.9,(3.68,.89,;2.56,-.17,;3.62,-1.29,;1.02,-.18,;.12,1.07,;.61,2.52,;1.95,3.29,;1.18,4.63,;-.16,3.86,;1.69,6.08,;.69,7.25,;3.17,6.51,;4.24,5.41,;5.36,6.47,;5.32,4.31,;3.47,4.08,;-1.35,.59,;-2.68,1.36,;-4.01,.59,;-5.36,1.34,;-4.01,-.95,;-2.68,-1.72,;-1.35,-.95,;.12,-1.43,;.61,-2.88,;-.39,-4.06,;.13,-5.51,;1.64,-5.79,;2.13,-7.25,;2.64,-4.62,;4.16,-4.91,;2.13,-3.16,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629198
(US20230339915, Compound 75)Show SMILES CC(C)c1c([C@H]2C[C@@](C)(C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(Cl)c1 |r,wU:5.4,7.7,wD:7.10,(3.97,1.31,;3.18,-.01,;3.92,-1.36,;1.64,.02,;.73,1.26,;1.24,2.72,;.47,4.05,;1.81,4.82,;1.06,6.17,;2.58,3.49,;3.18,5.51,;4.47,4.66,;3.2,7.04,;-.73,.79,;-2.07,1.56,;-3.4,.79,;-4.74,1.54,;-3.4,-.75,;-2.07,-1.52,;-.73,-.75,;.73,-1.23,;1.22,-2.69,;.23,-3.87,;.76,-5.32,;2.28,-5.58,;2.76,-7.04,;3.26,-4.4,;4.74,-4.83,;2.74,-2.96,)| | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629197
(US20230339915, Compound 71)Show SMILES CC(C)c1c(CC2(CC2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 | PDB
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Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629196
(US20230339915, Compound 69)Show SMILES CC(C)c1c([C@@H]2C[C@@H](C2)C(O)=O)c2cc(O)c(F)cc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.9,(3.99,1.13,;3.2,-.19,;3.95,-1.53,;1.66,-.18,;.75,1.07,;1.23,2.53,;2.57,3.3,;1.8,4.64,;.46,3.87,;2.31,6.09,;3.83,6.37,;1.32,7.26,;-.71,.59,;-2.05,1.36,;-3.38,.59,;-4.75,1.3,;-3.38,-.95,;-4.69,-1.76,;-2.05,-1.72,;-.71,-.95,;.75,-1.42,;1.23,-2.89,;.21,-4.04,;.7,-5.5,;2.21,-5.8,;2.72,-7.26,;3.37,-4.67,;4.88,-4.96,;2.74,-3.19,)| | PDB
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Alpha-1-antitrypsin
(Human) | BDBM629195
(US20230339915, Compound 68)Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2cc(O)c(F)cc2n1-c1ccc(F)c(C)c1 |r,wU:7.9,wD:5.4,(3.99,1.13,;3.2,-.19,;3.95,-1.53,;1.66,-.18,;.75,1.07,;1.23,2.53,;2.57,3.3,;1.8,4.64,;.46,3.87,;2.31,6.09,;3.83,6.37,;1.32,7.26,;-.71,.59,;-2.05,1.36,;-3.38,.59,;-4.75,1.3,;-3.38,-.95,;-4.69,-1.76,;-2.05,-1.72,;-.71,-.95,;.75,-1.42,;1.23,-2.89,;.21,-4.04,;.7,-5.5,;2.21,-5.8,;2.72,-7.26,;3.23,-4.65,;4.75,-4.94,;2.74,-3.19,)| | PDB
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More data for this
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Alpha-1-antitrypsin
(Human) | BDBM629194
(US20230339915, Compound 63)Show SMILES CC(C)c1c([C@@H]2C[C@H](CC(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.7,(3.97,.79,;3.17,-.53,;3.92,-1.88,;1.63,-.54,;.73,.71,;1.21,2.17,;2.54,2.94,;1.77,4.28,;2.19,5.76,;3.69,6.13,;4.76,5.02,;4.11,7.61,;.44,3.51,;-.74,.23,;-2.07,1,;-3.4,.23,;-4.76,.96,;-3.4,-1.31,;-2.07,-2.08,;-.74,-1.31,;.73,-1.78,;1.2,-3.25,;.19,-4.42,;.7,-5.87,;2.22,-6.16,;2.73,-7.61,;3.22,-4.99,;4.72,-5.33,;2.71,-3.54,)| | PDB
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| PC cid
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UniChem
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629193
(US20230339915, Compound 61)Show SMILES CC(C)c1c([C@H]2C[C@](C2)(C(O)=O)C(F)(F)F)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:7.12,wD:7.9,5.4,(-1.83,2.6,;-1.06,1.27,;-1.83,-.06,;.48,1.27,;1.39,.02,;.91,-1.44,;-.46,-2.14,;.24,-3.51,;1.61,-2.81,;.94,-4.88,;2.47,-4.96,;.1,-6.17,;-1.14,-4.21,;-2.51,-4.91,;-1.83,-2.84,;-.44,-5.58,;2.85,.5,;4.18,-.27,;5.52,.5,;6.85,-.27,;5.52,2.04,;4.18,2.81,;2.85,2.04,;1.39,2.52,;.91,3.98,;1.94,5.13,;1.46,6.59,;-.04,6.91,;-.52,8.37,;-1.07,5.77,;-2.58,6.09,;-.6,4.3,)| | PDB
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UniChem
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629192
(US20230339915, Compound 60)Show SMILES CC(C)c1c([C@H]2C[C@@](C2)(C(O)=O)C(F)(F)F)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:7.9,wD:5.4,7.12,(-1.83,2.6,;-1.06,1.27,;-1.83,-.06,;.48,1.27,;1.39,.02,;.91,-1.44,;-.46,-2.14,;.24,-3.51,;1.61,-2.81,;.94,-4.88,;2.47,-4.96,;.1,-6.17,;-1.14,-4.21,;-2.51,-4.91,;-1.83,-2.84,;-.44,-5.58,;2.85,.5,;4.18,-.27,;5.52,.5,;6.85,-.27,;5.52,2.04,;4.18,2.81,;2.85,2.04,;1.39,2.52,;.91,3.98,;1.94,5.13,;1.46,6.59,;-.04,6.91,;-.52,8.37,;-1.07,5.77,;-2.58,6.09,;-.6,4.3,)| | PDB
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UniChem
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TBA
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More data for this
Ligand-Target Pair | |
Alpha-1-antitrypsin
(Human) | BDBM629191
(US20230339915, Compound 59)Show SMILES CC(C)c1c(CCC(F)(F)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 | PDB
UniProtKB/SwissProt
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AffyNet
| PC cid
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UniChem
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TBA
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Ligand-Target Pair | |
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