Found 35 hits Enz. Inhib. hit(s) with all data for entry = 50018971 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 |
|---|
Elastase
(Pseudomonas aeruginosa) | BDBM50614323
(CHEMBL4754924)Show SMILES NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CS |r| | PDB
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| | 41 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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Ligand-Target Pair | |
Elastase
(Pseudomonas aeruginosa) | BDBM50251742
((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro...)Show SMILES CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 | PDB
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| PDB
| 57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Acyl-homoserine lactone acylase PvdQ
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM113772
(2-(4-Fluorophenyl)-2-(6-(trifluoromethyl)pyridin-2...)Show InChI InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H | PDB
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| | 190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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More data for this
Ligand-Target Pair | |
Acyl-homoserine lactone acylase PvdQ
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM113770
(NS2028 (1))Show InChI InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2 | PDB
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| | n/a | n/a | <20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Acyl-homoserine lactone acylase PvdQ
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50257750
(CHEMBL494325 | N-allyl-6-bromoquinazolin-4-amine |...)Show InChI InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15) | PDB
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| | n/a | n/a | <20 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614327
(CHEMBL5286977)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1O)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C(N)=O |r| | PDB
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| | n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Elastase
(Pseudomonas aeruginosa) | BDBM50614321
(CHEMBL5285201) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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| PC cid
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| | n/a | n/a | 1.00E+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 | |
Acyl-homoserine lactone acylase PvdQ
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM113772
(2-(4-Fluorophenyl)-2-(6-(trifluoromethyl)pyridin-2...)Show InChI InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H | PDB
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| | n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Elastase
(Pseudomonas aeruginosa) | BDBM50485657
(CHEMBL2146996)Show InChI InChI=1S/C19H17NOS/c1-14-19(21)18(22)11-12-20(14)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,21H,13H2,1H3 | PDB
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| | n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Elastase
(Pseudomonas aeruginosa) | BDBM50614322
(CHEMBL5277623) | PDB
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| PC cid
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| | n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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Ligand-Target Pair | |
Elastase
(Pseudomonas aeruginosa) | BDBM50614323
(CHEMBL4754924)Show SMILES NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CS |r| | PDB
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| | n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614332
(CHEMBL5268662)Show SMILES [H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H](OCCC)[C@H](OCCCCCCCC)O[C@@H]1CO |r| | PDB
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| | n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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Ligand-Target Pair | |
Hexosaminidase D
(Homo sapiens) | BDBM50614320
(CHEMBL3398010)Show SMILES C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc2OCOc2c1 |r| | MMDB
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| | n/a | n/a | 1.25E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Acyl-homoserine lactone acylase PvdQ
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM113772
(2-(4-Fluorophenyl)-2-(6-(trifluoromethyl)pyridin-2...)Show InChI InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H | PDB
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| | n/a | n/a | 1.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Acyl-homoserine lactone acylase PvdQ
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM113770
(NS2028 (1))Show InChI InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2 | PDB
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| | n/a | n/a | 6.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614329
(CHEMBL3797852)Show SMILES [H][C@@]1(O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CNS(=O)(=O)c1c(C)cc(C)cc1C |r| | PDB
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| | n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Acyl-homoserine lactone acylase PvdQ
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50257750
(CHEMBL494325 | N-allyl-6-bromoquinazolin-4-amine |...)Show InChI InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15) | PDB
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| | n/a | n/a | 1.30E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50423644
(GALACTOSE)Show SMILES OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 | PDB
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| n/a | n/a | n/a | 8.75E+4 | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair |
3D Structure (crystal) |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614325
(CHEMBL5287952)Show SMILES NC(=N)NCCC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc1cn(CCNC(=O)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)nn1)NC(=O)COc1ccccc1)NC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc1cn(CCNC(=O)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)nn1)NC(=O)COc1ccccc1)C(N)=O | PDB
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614326
(CHEMBL5288501)Show SMILES CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(OCc5cn(CCOCCOCCO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)cc(Cc5cc(cc(Cc(c1)c2OCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c5OCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(C)(C)C)c4C(C)(C)C)c3OCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(C)(C)C |r| | PDB
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| | n/a | n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614327
(CHEMBL5286977)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1O)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C(N)=O |r| | PDB
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50598585
(CHEMBL3800313)Show SMILES C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |r| | PDB
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| | n/a | n/a | n/a | 1.60E+4 | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614328
(CHEMBL3798822)Show SMILES C[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O |r| | PDB
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| | n/a | n/a | n/a | 1.70E+4 | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614329
(CHEMBL3797852)Show SMILES [H][C@@]1(O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CNS(=O)(=O)c1c(C)cc(C)cc1C |r| | PDB
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| | n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50505616
(CHEMBL3590172)Show SMILES CO[C@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C16H25NO7S/c1-8-5-9(2)15(10(3)6-8)25(21,22)17-7-11-12(18)13(19)14(20)16(23-4)24-11/h5-6,11-14,16-20H,7H2,1-4H3/t11-,12-,13+,14+,16+/m1/s1 | PDB
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| | n/a | n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50242419
(6-Deoxy-L-galactose | 6-deoxy-L-galactopyranoseL-f...)Show InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 | PDB
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| | n/a | n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50505617
(CHEMBL1234282)Show SMILES CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1 | PDB
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Ligand-Target Pair | |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50166886
(CHEMBL195368 | methyl alpha-D-mannoside)Show SMILES CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1 | PDB
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| | n/a | n/a | n/a | 7.10E+4 | n/a | n/a | n/a | n/a | n/a |
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PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614330
(CHEMBL3590185)Show SMILES [H][C@@]1(O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O |r| | PDB
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PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50505627
(CHEMBL4450053)Show SMILES CO[C@H]1O[C@H](CNC(=O)\C=C\c2ccc(OC)c(OC)c2)[C@@H](O)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C18H25NO8/c1-24-11-6-4-10(8-12(11)25-2)5-7-14(20)19-9-13-15(21)16(22)17(23)18(26-3)27-13/h4-8,13,15-18,21-23H,9H2,1-3H3,(H,19,20)/b7-5+/t13-,15-,16+,17+,18+/m1/s1 | PDB
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| | n/a | n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a |
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PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50505611
(CHEMBL3590173)Show SMILES CO[C@H]1O[C@H](CNC(=O)\C=C\c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C16H21NO6/c1-22-16-15(21)14(20)13(19)11(23-16)9-17-12(18)8-7-10-5-3-2-4-6-10/h2-8,11,13-16,19-21H,9H2,1H3,(H,17,18)/b8-7+/t11-,13-,14+,15+,16+/m1/s1 | PDB
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| | n/a | n/a | n/a | 1.80E+4 | n/a | n/a | n/a | n/a | n/a |
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PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614331
(CHEMBL5277438)Show SMILES [H][C@@]1(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]([C@H](NC(C)=O)[C@H]1O)n1cc(nn1)C(=O)OC |r| | PDB
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PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50598576
(CHEMBL3590184)Show SMILES OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O |r| | PDB
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| n/a | n/a | n/a | 6.30E+3 | n/a | n/a | n/a | n/a | n/a |
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3D Structure (crystal) |
PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50598575
(CHEMBL5198493)Show SMILES OC[C@H]1O[C@@H](Oc2ccc(NC(=O)Cn3cc(CO)nn3)cc2)[C@H](O)[C@@H](O)[C@H]1O |r| | PDB
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| | n/a | n/a | n/a | 5.80E+3 | n/a | n/a | n/a | n/a | n/a |
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PA-I galactophilic lectin
(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...) | BDBM50614324
(CHEMBL3589830)Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(N)=O |r| | PDB
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| | n/a | n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | n/a |
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