Found 80 hits with Last Name = 'arosio' and Initial = 'd' 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 |
|---|
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399922
(CHEMBL2180974)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@H]-2-[#7](-[#6]-c3ccccc3)-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7](-[#6]-c1ccccc1)-[#6]-2=O |r| Show InChI InChI=1S/C33H41N9O8/c34-33(35)36-13-7-12-22-29(47)38-17-27(44)40-23(14-28(45)46)30(48)37-16-25-32(50)41(18-20-8-3-1-4-9-20)24(15-26(43)39-22)31(49)42(25)19-21-10-5-2-6-11-21/h1-6,8-11,22-25H,7,12-19H2,(H,37,48)(H,38,47)(H,39,43)(H,40,44)(H,45,46)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399922
(CHEMBL2180974)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@H]-2-[#7](-[#6]-c3ccccc3)-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7](-[#6]-c1ccccc1)-[#6]-2=O |r| Show InChI InChI=1S/C33H41N9O8/c34-33(35)36-13-7-12-22-29(47)38-17-27(44)40-23(14-28(45)46)30(48)37-16-25-32(50)41(18-20-8-3-1-4-9-20)24(15-26(43)39-22)31(49)42(25)19-21-10-5-2-6-11-21/h1-6,8-11,22-25H,7,12-19H2,(H,37,48)(H,38,47)(H,39,43)(H,40,44)(H,45,46)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399923
(CHEMBL2180979)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@@H]-2-[#7](-[#6]-c3ccccc3)-[#6](=O)-[#6@@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7](-[#6]-c1ccccc1)-[#6]-2=O |r| Show InChI InChI=1S/C33H41N9O8/c34-33(35)36-13-7-12-22-29(47)38-17-27(44)40-23(14-28(45)46)30(48)37-16-25-32(50)41(18-20-8-3-1-4-9-20)24(15-26(43)39-22)31(49)42(25)19-21-10-5-2-6-11-21/h1-6,8-11,22-25H,7,12-19H2,(H,37,48)(H,38,47)(H,39,43)(H,40,44)(H,45,46)(H4,34,35,36)/t22-,23-,24-,25+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399919
(CHEMBL2180983)Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](OC(=O)CCC(=O)NCc1ccc(CN2[C@H]3CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NC[C@@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:65.70,80.85,22.23,26.26,4.3,10.10,30.33,28.30,60.64,wD:97.105,12.12,8.45,23.37,44.49,89.94,c:5,(3.53,-26.48,;3.49,-24.94,;2.14,-24.21,;4.81,-24.14,;6.16,-24.86,;6.22,-27.9,;6.24,-29.43,;4.92,-30.22,;7.59,-30.2,;8.91,-29.4,;8.88,-27.87,;10.23,-28.61,;10.21,-27.08,;11.56,-27.82,;11.57,-29.38,;10.26,-30.14,;12.91,-30.11,;14.22,-29.31,;15.57,-30.05,;15.6,-31.61,;14.28,-32.4,;12.94,-31.65,;10.17,-25.54,;11.49,-24.75,;13.04,-24.72,;13.01,-23.19,;11.46,-23.19,;10.11,-22.45,;8.78,-23.26,;8.73,-21.72,;8.82,-24.8,;9.24,-26.26,;7.47,-24.06,;7.43,-22.52,;11.9,-26.23,;13.25,-26.97,;14.58,-26.18,;13.27,-28.52,;7.54,-27.11,;6.72,-25.81,;8.29,-25.76,;7.6,-31.72,;6.28,-32.51,;4.95,-31.76,;6.3,-34.04,;7.64,-34.8,;8.97,-34.03,;8.96,-32.49,;10.31,-34.79,;11.64,-34.01,;12.98,-34.77,;12.99,-36.31,;14.31,-33.99,;15.65,-34.75,;16.97,-33.97,;18.31,-34.74,;19.64,-33.97,;19.63,-32.42,;20.96,-31.64,;22.3,-32.4,;23.61,-31.62,;23.6,-30.08,;24.92,-29.29,;24.9,-27.75,;26.27,-30.04,;27.59,-29.25,;27.57,-27.71,;26.22,-26.96,;26.2,-25.42,;24.86,-24.67,;24.83,-23.13,;23.49,-22.38,;26.15,-22.34,;28.94,-30,;30.26,-29.21,;28.96,-31.54,;30.3,-32.29,;30.33,-33.83,;31.67,-34.58,;29,-34.62,;29.03,-36.16,;30.37,-36.91,;30.4,-38.45,;29.07,-39.24,;31.74,-39.2,;27.71,-36.95,;27.73,-38.49,;25.04,-36.99,;23.64,-36.24,;23.63,-34.7,;24.96,-33.93,;24.95,-32.39,;26.29,-31.61,;22.3,-33.94,;20.97,-34.72,;18.28,-31.66,;16.96,-32.44,;4.97,-34.83,;3.63,-34.09,;2.32,-34.86,;2.34,-36.42,;.98,-34.13,;.96,-32.57,;-.39,-31.83,;-1.7,-32.63,;-1.69,-34.16,;-.35,-34.92,;5,-36.36,;6.35,-37.1,;6.37,-38.66,;5.04,-39.45,;3.7,-38.69,;3.68,-37.16,)| Show InChI InChI=1S/C78H91N11O24/c1-40-52(34-78(107)66(112-72(105)47-21-14-9-15-22-47)64-76(6,53(92)33-54-77(64,39-108-54)113-42(3)91)65(99)62(109-41(2)90)60(40)75(78,4)5)110-73(106)63(61(45-17-10-7-11-18-45)88-67(100)46-19-12-8-13-20-46)111-59(98)29-28-55(93)82-35-43-24-26-44(27-25-43)38-89-51-32-56(94)85-48(23-16-30-81-74(79)80)68(101)84-37-57(95)86-49(31-58(96)97)69(102)83-36-50(71(89)104)87-70(51)103/h7-15,17-22,24-27,48-54,61-64,66,92,107H,16,23,28-39H2,1-6H3,(H,82,93)(H,83,102)(H,84,101)(H,85,94)(H,86,95)(H,87,103)(H,88,100)(H,96,97)(H4,79,80,81)/t48-,49-,50+,51-,52-,53-,54+,61-,62+,63+,64-,66-,76+,77-,78+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50177879
(CHEMBL200182 | ST-1646)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6@H]-3-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#6](=O)-[#7]-2-3 Show InChI InChI=1S/C22H34N8O7/c23-22(24)25-8-2-5-12-18(34)26-10-16(31)27-14(9-17(32)33)19(35)29-13-4-1-3-11-6-7-15(20(36)28-12)30(11)21(13)37/h11-15H,1-10H2,(H,26,34)(H,27,31)(H,28,36)(H,29,35)(H,32,33)(H4,23,24,25)/t11-,12+,13-,14+,15+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399918
(CHEMBL2180982)Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](OC(=O)CCC(=O)NCc1ccc(CN2[C@@H]3CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NC[C@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:65.70,80.85,22.23,26.26,4.3,10.10,30.33,28.30,89.94,wD:97.105,12.12,8.45,23.37,44.49,60.64,c:5,(43.79,-26.11,;43.75,-24.57,;42.4,-23.84,;45.06,-23.78,;46.41,-24.49,;46.47,-27.53,;46.5,-29.07,;45.17,-29.85,;47.85,-29.83,;49.16,-29.04,;49.14,-27.51,;50.49,-28.25,;50.46,-26.71,;51.81,-27.46,;51.83,-29.01,;50.51,-29.78,;53.17,-29.74,;54.48,-28.95,;55.83,-29.69,;55.85,-31.24,;54.53,-32.04,;53.2,-31.28,;50.43,-25.18,;51.74,-24.38,;53.29,-24.36,;53.26,-22.82,;51.72,-22.83,;50.37,-22.09,;49.04,-22.9,;48.99,-21.35,;49.08,-24.44,;49.5,-25.89,;47.73,-23.7,;47.69,-22.16,;52.16,-25.86,;53.51,-26.6,;54.83,-25.81,;53.53,-28.16,;47.8,-26.75,;46.98,-25.44,;48.54,-25.4,;47.86,-31.36,;46.54,-32.15,;45.21,-31.39,;46.56,-33.68,;47.9,-34.44,;49.23,-33.66,;49.22,-32.12,;50.57,-34.42,;51.9,-33.64,;53.23,-34.4,;53.24,-35.94,;54.56,-33.62,;55.9,-34.39,;57.23,-33.61,;58.57,-34.38,;59.89,-33.6,;59.88,-32.06,;61.21,-31.28,;62.55,-32.04,;63.87,-31.25,;63.86,-29.71,;65.18,-28.92,;65.16,-27.38,;66.53,-29.67,;67.85,-28.88,;67.82,-27.34,;66.48,-26.59,;66.46,-25.05,;65.11,-24.3,;65.09,-22.76,;63.74,-22.01,;66.41,-21.97,;69.19,-29.63,;70.51,-28.84,;69.22,-31.17,;70.56,-31.92,;70.58,-33.46,;71.93,-34.21,;69.26,-34.25,;69.28,-35.79,;70.63,-36.54,;70.65,-38.08,;69.33,-38.87,;72,-38.83,;67.96,-36.58,;67.98,-38.12,;65.3,-36.62,;63.89,-35.88,;63.89,-34.34,;65.22,-33.56,;65.21,-32.02,;66.54,-31.25,;62.56,-33.58,;61.22,-34.35,;58.54,-31.3,;57.21,-32.08,;45.23,-34.46,;43.89,-33.73,;42.57,-34.49,;42.6,-36.05,;41.24,-33.76,;41.22,-32.21,;39.87,-31.47,;38.55,-32.26,;38.58,-33.8,;39.92,-34.56,;45.26,-36,;46.61,-36.74,;46.63,-38.29,;45.3,-39.08,;43.96,-38.32,;43.94,-36.79,)| Show InChI InChI=1S/C78H91N11O24/c1-40-52(34-78(107)66(112-72(105)47-21-14-9-15-22-47)64-76(6,53(92)33-54-77(64,39-108-54)113-42(3)91)65(99)62(109-41(2)90)60(40)75(78,4)5)110-73(106)63(61(45-17-10-7-11-18-45)88-67(100)46-19-12-8-13-20-46)111-59(98)29-28-55(93)82-35-43-24-26-44(27-25-43)38-89-51-32-56(94)85-48(23-16-30-81-74(79)80)68(101)84-37-57(95)86-49(31-58(96)97)69(102)83-36-50(71(89)104)87-70(51)103/h7-15,17-22,24-27,48-54,61-64,66,92,107H,16,23,28-39H2,1-6H3,(H,82,93)(H,83,102)(H,84,101)(H,85,94)(H,86,95)(H,87,103)(H,88,100)(H,96,97)(H4,79,80,81)/t48-,49-,50-,51+,52-,53-,54+,61-,62+,63+,64-,66-,76+,77-,78+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50240586
(CHEMBL4098982)Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@@H](NC(=O)[C@H](CC)NC)[C@@H](CNC(=O)c1ccccc1)CC2)C(=O)N[C@H](C(=O)NCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1 |r| Show InChI InChI=1S/C45H55N9O5/c1-3-37(46-2)42(56)52-40-33(28-50-41(55)32-16-8-5-9-17-32)20-21-36-22-23-38(54(36)45(40)59)43(57)51-39(31-14-6-4-7-15-31)44(58)49-26-27-53(29-34-18-10-12-24-47-34)30-35-19-11-13-25-48-35/h4-19,24-25,33,36-40,46H,3,20-23,26-30H2,1-2H3,(H,49,58)(H,50,55)(H,51,57)(H,52,56)/t33-,36+,37+,38+,39+,40+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Scienze e Tecnologie Molecolari (ISTM)
Curated by ChEMBL
| Assay Description
Inhibition of SMAC derived peptide abuRPF-K(5-Fam)-NH2 interaction with recombinant human C-terminal 6His-tagged cIAP1 BIR3 domain (245 to 357 residu... |
Bioorg Med Chem Lett 27: 2336-2344 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.032
BindingDB Entry DOI: 10.7270/Q2GH9M3B |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50233956
(CHEMBL4075011)Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCNC(=O)CCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)nn1 |r| Show InChI InChI=1S/C44H58FN15O9/c1-23-32(18-29-28-16-25(45)7-9-30(28)55-39(29)65)52-24(2)38(23)43(69)49-13-12-48-35(61)10-8-26-22-60(58-57-26)15-4-3-14-59-21-27-17-34(59)42(68)56-31(6-5-11-50-44(46)47)40(66)51-20-36(62)54-33(19-37(63)64)41(67)53-27/h7,9,16,18,22,27,31,33-34,52H,3-6,8,10-15,17,19-21H2,1-2H3,(H,48,61)(H,49,69)(H,51,66)(H,53,67)(H,54,62)(H,55,65)(H,56,68)(H,63,64)(H4,46,47,50)/b29-18-/t27-,31-,33-,34-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Displacement of biotinylated vitronectin from recombinant human integrin alphaVbeta3 dark incubated for 3 hrs by solid-phase receptor binding assay |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50240587
(CHEMBL4070316)Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@@H](NC(=O)[C@H](CC)NC)[C@@H](CNC(=O)CCNC(=O)CN(Cc1ccccn1)Cc1ccccn1)CC2)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C46H57N9O5/c1-3-38(47-2)44(58)53-43-34(28-51-40(56)24-27-50-41(57)31-54(29-35-18-10-12-25-48-35)30-36-19-11-13-26-49-36)20-21-37-22-23-39(55(37)46(43)60)45(59)52-42(32-14-6-4-7-15-32)33-16-8-5-9-17-33/h4-19,25-26,34,37-39,42-43,47H,3,20-24,27-31H2,1-2H3,(H,50,57)(H,51,56)(H,52,59)(H,53,58)/t34-,37+,38+,39+,43+/m1/s1 | PDB
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Scienze e Tecnologie Molecolari (ISTM)
Curated by ChEMBL
| Assay Description
Inhibition of SMAC derived peptide abuRPF-K(5-Fam)-NH2 interaction with recombinant human C-terminal 6His-tagged cIAP1 BIR3 domain (245 to 357 residu... |
Bioorg Med Chem Lett 27: 2336-2344 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.032
BindingDB Entry DOI: 10.7270/Q2GH9M3B |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM32609
(1-aza-2-oxobicyclo[5.3.0]decane scaffold, 36b)Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C36H43N5O4/c1-3-29(37-2)34(43)40-32-27(23-38-33(42)26-17-11-6-12-18-26)19-20-28-21-22-30(41(28)36(32)45)35(44)39-31(24-13-7-4-8-14-24)25-15-9-5-10-16-25/h4-18,27-32,37H,3,19-23H2,1-2H3,(H,38,42)(H,39,44)(H,40,43)/t27-,28+,29+,30+,32+/m1/s1 | PDB
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Scienze e Tecnologie Molecolari (ISTM)
Curated by ChEMBL
| Assay Description
Inhibition of SMAC derived peptide abuRPF-K(5-Fam)-NH2 interaction with recombinant human C-terminal 6His-tagged cIAP1 BIR3 domain (245 to 357 residu... |
Bioorg Med Chem Lett 27: 2336-2344 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.032
BindingDB Entry DOI: 10.7270/Q2GH9M3B |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-5
(Homo sapiens (Human)) | BDBM50177879
(CHEMBL200182 | ST-1646)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6@H]-3-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#6](=O)-[#7]-2-3 Show InChI InChI=1S/C22H34N8O7/c23-22(24)25-8-2-5-12-18(34)26-10-16(31)27-14(9-17(32)33)19(35)29-13-4-1-3-11-6-7-15(20(36)28-12)30(11)21(13)37/h11-15H,1-10H2,(H,26,34)(H,27,31)(H,28,36)(H,29,35)(H,32,33)(H4,23,24,25)/t11-,12+,13-,14+,15+/m1/s1 | PDB
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50240589
(CHEMBL4091245)Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@@H](NC(=O)[C@H](CC)NC)[C@@H](CNC(=O)CN(Cc1ccccn1)Cc1ccccn1)CC2)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C43H52N8O4/c1-3-36(44-2)41(53)49-40-32(26-47-38(52)29-50(27-33-18-10-12-24-45-33)28-34-19-11-13-25-46-34)20-21-35-22-23-37(51(35)43(40)55)42(54)48-39(30-14-6-4-7-15-30)31-16-8-5-9-17-31/h4-19,24-25,32,35-37,39-40,44H,3,20-23,26-29H2,1-2H3,(H,47,52)(H,48,54)(H,49,53)/t32-,35+,36+,37+,40+/m1/s1 | PDB
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| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Scienze e Tecnologie Molecolari (ISTM)
Curated by ChEMBL
| Assay Description
Inhibition of SMAC derived peptide abuRPF-K(5-Fam)-NH2 interaction with recombinant human C-terminal 6His-tagged cIAP1 BIR3 domain (245 to 357 residu... |
Bioorg Med Chem Lett 27: 2336-2344 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.032
BindingDB Entry DOI: 10.7270/Q2GH9M3B |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50240592
(CHEMBL4097534)Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@@H](NC(=O)[C@H](CC)NC)[C@@H](CNC(=O)COCCOCCNC(=O)CN(Cc1ccccn1)Cc1ccccn1)CC2)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C49H63N9O7/c1-3-41(50-2)47(61)56-46-37(20-21-40-22-23-42(58(40)49(46)63)48(62)55-45(35-14-6-4-7-15-35)36-16-8-5-9-17-36)30-54-44(60)34-65-29-28-64-27-26-53-43(59)33-57(31-38-18-10-12-24-51-38)32-39-19-11-13-25-52-39/h4-19,24-25,37,40-42,45-46,50H,3,20-23,26-34H2,1-2H3,(H,53,59)(H,54,60)(H,55,62)(H,56,61)/t37-,40+,41+,42+,46+/m1/s1 | PDB
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| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Scienze e Tecnologie Molecolari (ISTM)
Curated by ChEMBL
| Assay Description
Inhibition of SMAC derived peptide abuRPF-K(5-Fam)-NH2 interaction with recombinant human C-terminal 6His-tagged cIAP1 BIR3 domain (245 to 357 residu... |
Bioorg Med Chem Lett 27: 2336-2344 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.032
BindingDB Entry DOI: 10.7270/Q2GH9M3B |
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor beta
(Homo sapiens (Human)) | BDBM4814
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- | PDB
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PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Inhibition of PDGFRbeta (unknown origin) phosphorylation |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399912
(CHEMBL2180973)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@H]-2-[#7](-[#6]-c3ccccc3)-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7]-[#6]-2=O |r| Show InChI InChI=1S/C26H35N9O8/c27-26(28)29-8-4-7-15-22(40)31-12-20(37)33-16(9-21(38)39)23(41)30-11-17-25(43)35(13-14-5-2-1-3-6-14)18(24(42)34-17)10-19(36)32-15/h1-3,5-6,15-18H,4,7-13H2,(H,30,41)(H,31,40)(H,32,36)(H,33,37)(H,34,42)(H,38,39)(H4,27,28,29)/t15-,16-,17-,18+/m0/s1 | PDB
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| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50237601
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r| Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1 | PDB
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| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Displacement of biotinylated vitronectin from human integrin alphaVbeta3 measured after 3 hrs by solid-phase receptor binding assay |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399915
(CHEMBL2180976)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6@@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7](-[#6]-c1ccccc1)-[#6]-2=O |r| Show InChI InChI=1S/C26H35N9O8/c27-26(28)29-8-4-7-15-22(40)31-12-20(37)33-16(10-21(38)39)23(41)30-11-18-24(42)34-17(9-19(36)32-15)25(43)35(18)13-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2,(H,30,41)(H,31,40)(H,32,36)(H,33,37)(H,34,42)(H,38,39)(H4,27,28,29)/t15-,16-,17-,18+/m0/s1 | PDB
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| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50237601
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r| Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1 | PDB
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PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50233954
(CHEMBL4066412)Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)c1 |r| Show InChI InChI=1S/C81H114FN27O19/c1-4-105(23-17-87-79(124)70-46(2)61(93-47(70)3)35-57-56-31-49(82)13-14-58(56)98-72(57)117)24-26-126-28-27-125-25-18-88-71(116)48-29-54(127-44-52-42-108(103-101-52)21-7-5-19-106-40-50-32-64(106)77(122)99-59(11-9-15-89-80(83)84)73(118)91-38-66(110)96-62(36-68(112)113)75(120)94-50)34-55(30-48)128-45-53-43-109(104-102-53)22-8-6-20-107-41-51-33-65(107)78(123)100-60(12-10-16-90-81(85)86)74(119)92-39-67(111)97-63(37-69(114)115)76(121)95-51/h13-14,29-31,34-35,42-43,50-51,59-60,62-65,93H,4-12,15-28,32-33,36-41,44-45H2,1-3H3,(H,87,124)(H,88,116)(H,91,118)(H,92,119)(H,94,120)(H,95,121)(H,96,110)(H,97,111)(H,98,117)(H,99,122)(H,100,123)(H,112,113)(H,114,115)(H4,83,84,89)(H4,85,86,90)/b57-35-/t50-,51-,59-,60-,62-,63-,64-,65-/m0/s1 | PDB
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| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Displacement of biotinylated vitronectin from recombinant human integrin alphaVbeta3 dark incubated for 3 hrs by solid-phase receptor binding assay |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399924
(CHEMBL2180975)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7](-[#6]-c1ccccc1)-[#6]-2=O |r| Show InChI InChI=1S/C26H35N9O8/c27-26(28)29-8-4-7-15-22(40)31-12-20(37)33-16(10-21(38)39)23(41)30-11-18-24(42)34-17(9-19(36)32-15)25(43)35(18)13-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2,(H,30,41)(H,31,40)(H,32,36)(H,33,37)(H,34,42)(H,38,39)(H4,27,28,29)/t15-,16-,17-,18-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399916
(CHEMBL2180980)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@@H]-2-[#7](-[#6]-c3ccc(-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6](-[#8])=O)cc3)-[#6](=O)-[#6@@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7]-[#6]-2=O |r| Show InChI InChI=1S/C31H42N10O11/c32-31(33)34-9-1-2-18-27(49)37-14-24(44)39-19(10-26(47)48)28(50)36-13-20-30(52)41(21(29(51)40-20)11-23(43)38-18)15-17-5-3-16(4-6-17)12-35-22(42)7-8-25(45)46/h3-6,18-21H,1-2,7-15H2,(H,35,42)(H,36,50)(H,37,49)(H,38,43)(H,39,44)(H,40,51)(H,45,46)(H,47,48)(H4,32,33,34)/t18-,19-,20+,21-/m0/s1 | PDB
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| n/a | n/a | 4.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399914
(CHEMBL2180977)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7](-[#6]-c1ccccc1)-[#6]-2=O |r| Show InChI InChI=1S/C26H35N9O8/c27-26(28)29-8-4-7-15-22(40)31-12-20(37)33-16(10-21(38)39)23(41)30-11-18-24(42)34-17(9-19(36)32-15)25(43)35(18)13-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2,(H,30,41)(H,31,40)(H,32,36)(H,33,37)(H,34,42)(H,38,39)(H4,27,28,29)/t15-,16-,17+,18-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
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| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50233955
(CHEMBL4095441)Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCOCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)nn1 |r| Show InChI InChI=1S/C50H72FN15O11/c1-4-64(15-12-54-49(74)44-30(2)39(57-31(44)3)24-36-35-22-32(51)9-10-37(35)60-45(36)70)16-17-75-18-19-76-20-21-77-29-34-28-66(63-62-34)14-6-5-13-65-27-33-23-41(65)48(73)61-38(8-7-11-55-50(52)53)46(71)56-26-42(67)59-40(25-43(68)69)47(72)58-33/h9-10,22,24,28,33,38,40-41,57H,4-8,11-21,23,25-27,29H2,1-3H3,(H,54,74)(H,56,71)(H,58,72)(H,59,67)(H,60,70)(H,61,73)(H,68,69)(H4,52,53,55)/b36-24-/t33-,38-,40-,41-/m0/s1 | PDB
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| n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Displacement of biotinylated vitronectin from recombinant human integrin alphaVbeta3 dark incubated for 3 hrs by solid-phase receptor binding assay |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399920
(CHEMBL2180984)Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](OC(=O)CCC(=O)NCc1ccc(CN2[C@H]3CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:22.23,26.26,4.3,10.10,30.33,28.30,89.94,77.82,65.70,wD:97.105,12.12,8.45,23.37,44.49,60.64,c:5,(45,-3.57,;44.96,-2.03,;43.6,-1.29,;46.27,-1.23,;47.62,-1.94,;47.68,-4.99,;47.71,-6.52,;46.38,-7.31,;49.05,-7.28,;50.37,-6.49,;50.35,-4.96,;51.7,-5.7,;51.67,-4.17,;53.02,-4.91,;53.03,-6.46,;51.72,-7.23,;54.37,-7.2,;55.69,-6.4,;57.04,-7.14,;57.06,-8.7,;55.74,-9.49,;54.41,-8.73,;51.63,-2.63,;52.95,-1.84,;54.5,-1.81,;54.47,-.28,;52.92,-.28,;51.57,.47,;50.24,-.35,;50.19,1.2,;50.28,-1.89,;50.71,-3.35,;48.93,-1.15,;48.89,.4,;53.36,-3.31,;54.71,-4.05,;56.04,-3.27,;54.73,-5.61,;49.01,-4.2,;48.19,-2.9,;49.75,-2.85,;49.07,-8.81,;47.75,-9.6,;46.41,-8.84,;47.77,-11.13,;49.11,-11.89,;50.43,-11.11,;50.42,-9.57,;51.77,-11.87,;53.1,-11.09,;54.44,-11.86,;54.45,-13.4,;55.77,-11.08,;57.11,-11.84,;58.44,-11.06,;59.77,-11.83,;61.1,-11.05,;61.09,-9.51,;62.42,-8.73,;63.76,-9.49,;63.76,-11.03,;62.43,-11.81,;62.44,-13.35,;63.78,-15.65,;62.45,-16.42,;65.11,-16.41,;65.12,-17.95,;63.79,-18.73,;62.45,-17.96,;63.8,-20.27,;66.44,-15.63,;67.78,-16.4,;67.79,-17.94,;69.11,-15.62,;69.1,-14.08,;70.43,-13.31,;71.77,-14.07,;70.43,-11.77,;71.76,-10.99,;71.75,-9.45,;73.08,-8.67,;73.07,-7.13,;74.41,-6.36,;74.4,-4.82,;75.74,-7.12,;69.09,-11,;69.08,-9.46,;70.41,-8.69,;67.75,-8.7,;66.42,-9.47,;66.43,-11.02,;65.09,-11.79,;65.1,-13.33,;65.08,-8.71,;65.06,-7.17,;59.74,-8.75,;58.42,-9.53,;46.43,-11.91,;45.1,-11.18,;43.78,-11.95,;43.8,-13.5,;42.44,-11.21,;42.42,-9.66,;41.07,-8.92,;39.76,-9.72,;39.79,-11.25,;41.13,-12.01,;46.47,-13.45,;47.82,-14.19,;47.83,-15.74,;46.51,-16.53,;45.16,-15.78,;45.14,-14.24,)| Show InChI InChI=1S/C78H91N11O24/c1-40-52(34-78(107)66(112-72(105)47-21-14-9-15-22-47)64-76(6,53(92)33-54-77(64,39-108-54)113-42(3)91)65(99)62(109-41(2)90)60(40)75(78,4)5)110-73(106)63(61(45-17-10-7-11-18-45)88-67(100)46-19-12-8-13-20-46)111-59(98)29-28-55(93)82-35-43-24-26-44(27-25-43)38-89-51-36-83-69(102)49(32-58(96)97)86-57(95)37-84-68(101)48(23-16-30-81-74(79)80)85-56(94)31-50(71(89)104)87-70(51)103/h7-15,17-22,24-27,48-54,61-64,66,92,107H,16,23,28-39H2,1-6H3,(H,82,93)(H,83,102)(H,84,101)(H,85,94)(H,86,95)(H,87,103)(H,88,100)(H,96,97)(H4,79,80,81)/t48-,49-,50+,51-,52-,53-,54+,61-,62+,63+,64-,66-,76+,77-,78+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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UniChem
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PubMed
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50233958
(CHEMBL4087743)Show SMILES NCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N2 |r| Show InChI InChI=1S/C19H33N9O6/c20-3-5-28-9-10-6-13(28)18(34)27-11(2-1-4-23-19(21)22)16(32)24-8-14(29)26-12(7-15(30)31)17(33)25-10/h10-13H,1-9,20H2,(H,24,32)(H,25,33)(H,26,29)(H,27,34)(H,30,31)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| n/a | n/a | 6.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Displacement of biotinylated vitronectin from human integrin alphaVbeta3 measured after 3 hrs by solid-phase receptor binding assay |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50240588
(CHEMBL4079500)Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@@H](NC(=O)[C@H](CC)NC)[C@@H](CNC(=O)CCCCCCCCCCNC(=O)CN(Cc1ccccn1)Cc1ccccn1)CC2)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C54H73N9O5/c1-3-46(55-2)52(66)61-51-42(29-30-45-31-32-47(63(45)54(51)68)53(67)60-50(40-22-12-10-13-23-40)41-24-14-11-15-25-41)36-59-48(64)28-16-8-6-4-5-7-9-19-35-58-49(65)39-62(37-43-26-17-20-33-56-43)38-44-27-18-21-34-57-44/h10-15,17-18,20-27,33-34,42,45-47,50-51,55H,3-9,16,19,28-32,35-39H2,1-2H3,(H,58,65)(H,59,64)(H,60,67)(H,61,66)/t42-,45+,46+,47+,51+/m1/s1 | PDB
KEGG
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B.MOAD
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| n/a | n/a | 6.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Scienze e Tecnologie Molecolari (ISTM)
Curated by ChEMBL
| Assay Description
Inhibition of SMAC derived peptide abuRPF-K(5-Fam)-NH2 interaction with recombinant human C-terminal 6His-tagged cIAP1 BIR3 domain (245 to 357 residu... |
Bioorg Med Chem Lett 27: 2336-2344 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.032
BindingDB Entry DOI: 10.7270/Q2GH9M3B |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-5
(Homo sapiens (Human)) | BDBM50237601
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r| Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
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| CHEMBL
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PubMed
| n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399913
(CHEMBL2180978)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@@H]-2-[#7](-[#6]-c3ccccc3)-[#6](=O)-[#6@@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7]-[#6]-2=O |r| Show InChI InChI=1S/C26H35N9O8/c27-26(28)29-8-4-7-15-22(40)31-12-20(37)33-16(9-21(38)39)23(41)30-11-17-25(43)35(13-14-5-2-1-3-6-14)18(24(42)34-17)10-19(36)32-15/h1-3,5-6,15-18H,4,7-13H2,(H,30,41)(H,31,40)(H,32,36)(H,33,37)(H,34,42)(H,38,39)(H4,27,28,29)/t15-,16-,17+,18-/m0/s1 | PDB
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PubMed
| n/a | n/a | 7.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399921
(CHEMBL2180985)Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](OC(=O)CCC(=O)NCc1ccc(CN2[C@@H]3CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:22.23,26.26,4.3,10.10,30.33,28.30,60.64,77.82,65.70,wD:97.105,12.12,8.45,23.37,44.49,89.94,c:5,(5.81,-4.11,;5.77,-2.57,;4.42,-1.84,;7.09,-1.78,;8.43,-2.49,;8.5,-5.53,;8.52,-7.06,;7.19,-7.85,;9.87,-7.83,;11.18,-7.03,;11.16,-5.5,;12.51,-6.24,;12.48,-4.71,;13.83,-5.45,;13.85,-7.01,;12.53,-7.77,;15.19,-7.74,;16.5,-6.94,;17.85,-7.69,;17.88,-9.24,;16.55,-10.03,;15.22,-9.28,;12.45,-3.18,;13.76,-2.38,;15.31,-2.35,;15.29,-.82,;13.74,-.82,;12.39,-.08,;11.06,-.89,;11.01,.66,;11.1,-2.43,;11.52,-3.89,;9.75,-1.69,;9.71,-.15,;14.18,-3.86,;15.53,-4.6,;16.86,-3.81,;15.55,-6.16,;9.82,-4.74,;9,-3.44,;10.56,-3.39,;9.88,-9.35,;8.56,-10.14,;7.23,-9.39,;8.58,-11.67,;9.92,-12.44,;11.25,-11.66,;11.24,-10.12,;12.59,-12.42,;13.92,-11.64,;15.26,-12.4,;15.27,-13.94,;16.59,-11.62,;17.92,-12.38,;19.25,-11.6,;20.59,-12.37,;21.92,-11.6,;21.91,-10.05,;23.23,-9.27,;24.57,-10.03,;24.58,-11.57,;23.25,-12.35,;23.25,-13.89,;24.59,-16.19,;23.26,-16.97,;25.93,-16.95,;25.94,-18.49,;24.61,-19.27,;23.27,-18.51,;24.61,-20.81,;27.26,-16.18,;28.6,-16.94,;28.6,-18.48,;29.93,-16.17,;29.92,-14.63,;31.25,-13.85,;32.59,-14.62,;31.24,-12.31,;32.57,-11.54,;32.57,-10,;33.9,-9.22,;33.89,-7.68,;35.22,-6.9,;35.21,-5.36,;36.56,-7.67,;29.91,-11.55,;29.9,-10.01,;31.23,-9.23,;28.56,-9.24,;27.23,-10.02,;27.24,-11.56,;25.91,-12.33,;25.92,-13.87,;25.89,-9.25,;25.88,-7.71,;20.56,-9.29,;19.24,-10.08,;7.25,-12.46,;5.91,-11.72,;4.59,-12.49,;4.62,-14.05,;3.26,-11.76,;3.24,-10.21,;1.89,-9.46,;.58,-10.26,;.6,-11.79,;1.94,-12.55,;7.28,-13.99,;8.63,-14.74,;8.65,-16.29,;7.32,-17.08,;5.98,-16.32,;5.96,-14.79,)| Show InChI InChI=1S/C78H91N11O24/c1-40-52(34-78(107)66(112-72(105)47-21-14-9-15-22-47)64-76(6,53(92)33-54-77(64,39-108-54)113-42(3)91)65(99)62(109-41(2)90)60(40)75(78,4)5)110-73(106)63(61(45-17-10-7-11-18-45)88-67(100)46-19-12-8-13-20-46)111-59(98)29-28-55(93)82-35-43-24-26-44(27-25-43)38-89-51-36-83-69(102)49(32-58(96)97)86-57(95)37-84-68(101)48(23-16-30-81-74(79)80)85-56(94)31-50(71(89)104)87-70(51)103/h7-15,17-22,24-27,48-54,61-64,66,92,107H,16,23,28-39H2,1-6H3,(H,82,93)(H,83,102)(H,84,101)(H,85,94)(H,86,95)(H,87,103)(H,88,100)(H,96,97)(H4,79,80,81)/t48-,49-,50-,51+,52-,53-,54+,61-,62+,63+,64-,66-,76+,77-,78+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor beta
(Homo sapiens (Human)) | BDBM50233954
(CHEMBL4066412)Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)c1 |r| Show InChI InChI=1S/C81H114FN27O19/c1-4-105(23-17-87-79(124)70-46(2)61(93-47(70)3)35-57-56-31-49(82)13-14-58(56)98-72(57)117)24-26-126-28-27-125-25-18-88-71(116)48-29-54(127-44-52-42-108(103-101-52)21-7-5-19-106-40-50-32-64(106)77(122)99-59(11-9-15-89-80(83)84)73(118)91-38-66(110)96-62(36-68(112)113)75(120)94-50)34-55(30-48)128-45-53-43-109(104-102-53)22-8-6-20-107-41-51-33-65(107)78(123)100-60(12-10-16-90-81(85)86)74(119)92-39-67(111)97-63(37-69(114)115)76(121)95-51/h13-14,29-31,34-35,42-43,50-51,59-60,62-65,93H,4-12,15-28,32-33,36-41,44-45H2,1-3H3,(H,87,124)(H,88,116)(H,91,118)(H,92,119)(H,94,120)(H,95,121)(H,96,110)(H,97,111)(H,98,117)(H,99,122)(H,100,123)(H,112,113)(H,114,115)(H4,83,84,89)(H4,85,86,90)/b57-35-/t50-,51-,59-,60-,62-,63-,64-,65-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human PDGFRbeta expressed in insect cells using Ulight-Poly GAT[EAY(1:1:1)]n as substrate measured after 30 mins by LANCE m... |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM50582862
(CHEMBL5081456)Show SMILES Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)NCCN)c(OCc3cccc(c3)C#N)c2)cccc1-c1ccccc1 |r| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PD-1/PDL-1 (unknown origin) binding |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01409
BindingDB Entry DOI: 10.7270/Q22R3WJW |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM50582861
(CHEMBL5093056)Show SMILES Cc1c(COc2ccc(CN[C@H](CO)C(O)=O)c(OCc3cncc(c3)C#N)n2)cccc1-c1ccccc1 |r| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PD-1/PDL-1 (unknown origin) binding |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01409
BindingDB Entry DOI: 10.7270/Q22R3WJW |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM50582860
(CHEMBL5078455)Show SMILES OC(=O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(c2Br)-c2ccccc2)c(Br)c1 |r| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PD-1/PDL-1 (unknown origin) binding |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01409
BindingDB Entry DOI: 10.7270/Q22R3WJW |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM50239947
(CHEMBL4089730 | US20230303494, Compound BMS202 | U...)Show SMILES COc1nc(OCc2cccc(c2C)-c2ccccc2)ccc1CNCCNC(C)=O Show InChI InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29) | PDB
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| Purchase
CHEMBL
MCE
PC cid
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PDB
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Similars
| PDB
Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PD-1/PDL-1 (unknown origin) binding |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01409
BindingDB Entry DOI: 10.7270/Q22R3WJW |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Integrin alpha-V/beta-5
(Homo sapiens (Human)) | BDBM50399918
(CHEMBL2180982)Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](OC(=O)CCC(=O)NCc1ccc(CN2[C@@H]3CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NC[C@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:65.70,80.85,22.23,26.26,4.3,10.10,30.33,28.30,89.94,wD:97.105,12.12,8.45,23.37,44.49,60.64,c:5,(43.79,-26.11,;43.75,-24.57,;42.4,-23.84,;45.06,-23.78,;46.41,-24.49,;46.47,-27.53,;46.5,-29.07,;45.17,-29.85,;47.85,-29.83,;49.16,-29.04,;49.14,-27.51,;50.49,-28.25,;50.46,-26.71,;51.81,-27.46,;51.83,-29.01,;50.51,-29.78,;53.17,-29.74,;54.48,-28.95,;55.83,-29.69,;55.85,-31.24,;54.53,-32.04,;53.2,-31.28,;50.43,-25.18,;51.74,-24.38,;53.29,-24.36,;53.26,-22.82,;51.72,-22.83,;50.37,-22.09,;49.04,-22.9,;48.99,-21.35,;49.08,-24.44,;49.5,-25.89,;47.73,-23.7,;47.69,-22.16,;52.16,-25.86,;53.51,-26.6,;54.83,-25.81,;53.53,-28.16,;47.8,-26.75,;46.98,-25.44,;48.54,-25.4,;47.86,-31.36,;46.54,-32.15,;45.21,-31.39,;46.56,-33.68,;47.9,-34.44,;49.23,-33.66,;49.22,-32.12,;50.57,-34.42,;51.9,-33.64,;53.23,-34.4,;53.24,-35.94,;54.56,-33.62,;55.9,-34.39,;57.23,-33.61,;58.57,-34.38,;59.89,-33.6,;59.88,-32.06,;61.21,-31.28,;62.55,-32.04,;63.87,-31.25,;63.86,-29.71,;65.18,-28.92,;65.16,-27.38,;66.53,-29.67,;67.85,-28.88,;67.82,-27.34,;66.48,-26.59,;66.46,-25.05,;65.11,-24.3,;65.09,-22.76,;63.74,-22.01,;66.41,-21.97,;69.19,-29.63,;70.51,-28.84,;69.22,-31.17,;70.56,-31.92,;70.58,-33.46,;71.93,-34.21,;69.26,-34.25,;69.28,-35.79,;70.63,-36.54,;70.65,-38.08,;69.33,-38.87,;72,-38.83,;67.96,-36.58,;67.98,-38.12,;65.3,-36.62,;63.89,-35.88,;63.89,-34.34,;65.22,-33.56,;65.21,-32.02,;66.54,-31.25,;62.56,-33.58,;61.22,-34.35,;58.54,-31.3,;57.21,-32.08,;45.23,-34.46,;43.89,-33.73,;42.57,-34.49,;42.6,-36.05,;41.24,-33.76,;41.22,-32.21,;39.87,-31.47,;38.55,-32.26,;38.58,-33.8,;39.92,-34.56,;45.26,-36,;46.61,-36.74,;46.63,-38.29,;45.3,-39.08,;43.96,-38.32,;43.94,-36.79,)| Show InChI InChI=1S/C78H91N11O24/c1-40-52(34-78(107)66(112-72(105)47-21-14-9-15-22-47)64-76(6,53(92)33-54-77(64,39-108-54)113-42(3)91)65(99)62(109-41(2)90)60(40)75(78,4)5)110-73(106)63(61(45-17-10-7-11-18-45)88-67(100)46-19-12-8-13-20-46)111-59(98)29-28-55(93)82-35-43-24-26-44(27-25-43)38-89-51-32-56(94)85-48(23-16-30-81-74(79)80)68(101)84-37-57(95)86-49(31-58(96)97)69(102)83-36-50(71(89)104)87-70(51)103/h7-15,17-22,24-27,48-54,61-64,66,92,107H,16,23,28-39H2,1-6H3,(H,82,93)(H,83,102)(H,84,101)(H,85,94)(H,86,95)(H,87,103)(H,88,100)(H,96,97)(H4,79,80,81)/t48-,49-,50-,51+,52-,53-,54+,61-,62+,63+,64-,66-,76+,77-,78+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM50239947
(CHEMBL4089730 | US20230303494, Compound BMS202 | U...)Show SMILES COc1nc(OCc2cccc(c2C)-c2ccccc2)ccc1CNCCNC(C)=O Show InChI InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29) | PDB
UniProtKB/SwissProt
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01409
BindingDB Entry DOI: 10.7270/Q22R3WJW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50399917
(CHEMBL2180981)Show SMILES [#7]-[#6]-c1ccc(-[#6]-[#7]-2-[#6@H]-3-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6]-3=O)-[#6]-2=O)cc1 |r| Show InChI InChI=1S/C27H38N10O8/c28-10-14-3-5-15(6-4-14)13-37-19-11-32-24(43)17(9-22(40)41)35-21(39)12-33-23(42)16(2-1-7-31-27(29)30)34-20(38)8-18(26(37)45)36-25(19)44/h3-6,16-19H,1-2,7-13,28H2,(H,32,43)(H,33,42)(H,34,38)(H,35,39)(H,36,44)(H,40,41)(H4,29,30,31)/t16-,17-,18+,19-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 26.4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-5/beta-1
(Homo sapiens (Human)) | BDBM50233956
(CHEMBL4075011)Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCNC(=O)CCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)nn1 |r| Show InChI InChI=1S/C44H58FN15O9/c1-23-32(18-29-28-16-25(45)7-9-30(28)55-39(29)65)52-24(2)38(23)43(69)49-13-12-48-35(61)10-8-26-22-60(58-57-26)15-4-3-14-59-21-27-17-34(59)42(68)56-31(6-5-11-50-44(46)47)40(66)51-20-36(62)54-33(19-37(63)64)41(67)53-27/h7,9,16,18,22,27,31,33-34,52H,3-6,8,10-15,17,19-21H2,1-2H3,(H,48,61)(H,49,69)(H,51,66)(H,53,67)(H,54,62)(H,55,65)(H,56,68)(H,63,64)(H4,46,47,50)/b29-18-/t27-,31-,33-,34-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
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| CHEMBL
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UniChem
Patents
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PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-5
(Homo sapiens (Human)) | BDBM50399916
(CHEMBL2180980)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@@H]-2-[#7](-[#6]-c3ccc(-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6](-[#8])=O)cc3)-[#6](=O)-[#6@@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7]-[#6]-2=O |r| Show InChI InChI=1S/C31H42N10O11/c32-31(33)34-9-1-2-18-27(49)37-14-24(44)39-19(10-26(47)48)28(50)36-13-20-30(52)41(21(29(51)40-20)11-23(43)38-18)15-17-5-3-16(4-6-17)12-35-22(42)7-8-25(45)46/h3-6,18-21H,1-2,7-15H2,(H,35,42)(H,36,50)(H,37,49)(H,38,43)(H,39,44)(H,40,51)(H,45,46)(H,47,48)(H4,32,33,34)/t18-,19-,20+,21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 75 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-5
(Homo sapiens (Human)) | BDBM50399919
(CHEMBL2180983)Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](OC(=O)CCC(=O)NCc1ccc(CN2[C@H]3CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NC[C@@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:65.70,80.85,22.23,26.26,4.3,10.10,30.33,28.30,60.64,wD:97.105,12.12,8.45,23.37,44.49,89.94,c:5,(3.53,-26.48,;3.49,-24.94,;2.14,-24.21,;4.81,-24.14,;6.16,-24.86,;6.22,-27.9,;6.24,-29.43,;4.92,-30.22,;7.59,-30.2,;8.91,-29.4,;8.88,-27.87,;10.23,-28.61,;10.21,-27.08,;11.56,-27.82,;11.57,-29.38,;10.26,-30.14,;12.91,-30.11,;14.22,-29.31,;15.57,-30.05,;15.6,-31.61,;14.28,-32.4,;12.94,-31.65,;10.17,-25.54,;11.49,-24.75,;13.04,-24.72,;13.01,-23.19,;11.46,-23.19,;10.11,-22.45,;8.78,-23.26,;8.73,-21.72,;8.82,-24.8,;9.24,-26.26,;7.47,-24.06,;7.43,-22.52,;11.9,-26.23,;13.25,-26.97,;14.58,-26.18,;13.27,-28.52,;7.54,-27.11,;6.72,-25.81,;8.29,-25.76,;7.6,-31.72,;6.28,-32.51,;4.95,-31.76,;6.3,-34.04,;7.64,-34.8,;8.97,-34.03,;8.96,-32.49,;10.31,-34.79,;11.64,-34.01,;12.98,-34.77,;12.99,-36.31,;14.31,-33.99,;15.65,-34.75,;16.97,-33.97,;18.31,-34.74,;19.64,-33.97,;19.63,-32.42,;20.96,-31.64,;22.3,-32.4,;23.61,-31.62,;23.6,-30.08,;24.92,-29.29,;24.9,-27.75,;26.27,-30.04,;27.59,-29.25,;27.57,-27.71,;26.22,-26.96,;26.2,-25.42,;24.86,-24.67,;24.83,-23.13,;23.49,-22.38,;26.15,-22.34,;28.94,-30,;30.26,-29.21,;28.96,-31.54,;30.3,-32.29,;30.33,-33.83,;31.67,-34.58,;29,-34.62,;29.03,-36.16,;30.37,-36.91,;30.4,-38.45,;29.07,-39.24,;31.74,-39.2,;27.71,-36.95,;27.73,-38.49,;25.04,-36.99,;23.64,-36.24,;23.63,-34.7,;24.96,-33.93,;24.95,-32.39,;26.29,-31.61,;22.3,-33.94,;20.97,-34.72,;18.28,-31.66,;16.96,-32.44,;4.97,-34.83,;3.63,-34.09,;2.32,-34.86,;2.34,-36.42,;.98,-34.13,;.96,-32.57,;-.39,-31.83,;-1.7,-32.63,;-1.69,-34.16,;-.35,-34.92,;5,-36.36,;6.35,-37.1,;6.37,-38.66,;5.04,-39.45,;3.7,-38.69,;3.68,-37.16,)| Show InChI InChI=1S/C78H91N11O24/c1-40-52(34-78(107)66(112-72(105)47-21-14-9-15-22-47)64-76(6,53(92)33-54-77(64,39-108-54)113-42(3)91)65(99)62(109-41(2)90)60(40)75(78,4)5)110-73(106)63(61(45-17-10-7-11-18-45)88-67(100)46-19-12-8-13-20-46)111-59(98)29-28-55(93)82-35-43-24-26-44(27-25-43)38-89-51-32-56(94)85-48(23-16-30-81-74(79)80)68(101)84-37-57(95)86-49(31-58(96)97)69(102)83-36-50(71(89)104)87-70(51)103/h7-15,17-22,24-27,48-54,61-64,66,92,107H,16,23,28-39H2,1-6H3,(H,82,93)(H,83,102)(H,84,101)(H,85,94)(H,86,95)(H,87,103)(H,88,100)(H,96,97)(H4,79,80,81)/t48-,49-,50+,51-,52-,53-,54+,61-,62+,63+,64-,66-,76+,77-,78+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 76 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-5
(Homo sapiens (Human)) | BDBM50399912
(CHEMBL2180973)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@H]-2-[#7](-[#6]-c3ccccc3)-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7]-[#6]-2=O |r| Show InChI InChI=1S/C26H35N9O8/c27-26(28)29-8-4-7-15-22(40)31-12-20(37)33-16(9-21(38)39)23(41)30-11-17-25(43)35(13-14-5-2-1-3-6-14)18(24(42)34-17)10-19(36)32-15/h1-3,5-6,15-18H,4,7-13H2,(H,30,41)(H,31,40)(H,32,36)(H,33,37)(H,34,42)(H,38,39)(H4,27,28,29)/t15-,16-,17-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM4814
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 (unknown origin) phosphorylation |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50240586
(CHEMBL4098982)Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@@H](NC(=O)[C@H](CC)NC)[C@@H](CNC(=O)c1ccccc1)CC2)C(=O)N[C@H](C(=O)NCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1 |r| Show InChI InChI=1S/C45H55N9O5/c1-3-37(46-2)42(56)52-40-33(28-50-41(55)32-16-8-5-9-17-32)20-21-36-22-23-38(54(36)45(40)59)43(57)51-39(31-14-6-4-7-15-31)44(58)49-26-27-53(29-34-18-10-12-24-47-34)30-35-19-11-13-25-48-35/h4-19,24-25,33,36-40,46H,3,20-23,26-30H2,1-2H3,(H,49,58)(H,50,55)(H,51,57)(H,52,56)/t33-,36+,37+,38+,39+,40+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 91 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Scienze e Tecnologie Molecolari (ISTM)
Curated by ChEMBL
| Assay Description
Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells afte... |
Bioorg Med Chem Lett 26: 4613-4619 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.065
BindingDB Entry DOI: 10.7270/Q2BV7M5P |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM50582859
(CHEMBL5072370)Show SMILES Cc1c(COc2ccc(CNCCO)n3cnnc23)cccc1-c1ccc2OCCOc2c1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 92 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PD-1/PDL-1 (unknown origin) binding |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01409
BindingDB Entry DOI: 10.7270/Q22R3WJW |
More data for this
Ligand-Target Pair | |
Integrin alpha-5/beta-1
(Homo sapiens (Human)) | BDBM50233954
(CHEMBL4066412)Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)c1 |r| Show InChI InChI=1S/C81H114FN27O19/c1-4-105(23-17-87-79(124)70-46(2)61(93-47(70)3)35-57-56-31-49(82)13-14-58(56)98-72(57)117)24-26-126-28-27-125-25-18-88-71(116)48-29-54(127-44-52-42-108(103-101-52)21-7-5-19-106-40-50-32-64(106)77(122)99-59(11-9-15-89-80(83)84)73(118)91-38-66(110)96-62(36-68(112)113)75(120)94-50)34-55(30-48)128-45-53-43-109(104-102-53)22-8-6-20-107-41-51-33-65(107)78(123)100-60(12-10-16-90-81(85)86)74(119)92-39-67(111)97-63(37-69(114)115)76(121)95-51/h13-14,29-31,34-35,42-43,50-51,59-60,62-65,93H,4-12,15-28,32-33,36-41,44-45H2,1-3H3,(H,87,124)(H,88,116)(H,91,118)(H,92,119)(H,94,120)(H,95,121)(H,96,110)(H,97,111)(H,98,117)(H,99,122)(H,100,123)(H,112,113)(H,114,115)(H4,83,84,89)(H4,85,86,90)/b57-35-/t50-,51-,59-,60-,62-,63-,64-,65-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 96 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair | |
Integrin alpha-5/beta-1
(Homo sapiens (Human)) | BDBM50233955
(CHEMBL4095441)Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCOCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)nn1 |r| Show InChI InChI=1S/C50H72FN15O11/c1-4-64(15-12-54-49(74)44-30(2)39(57-31(44)3)24-36-35-22-32(51)9-10-37(35)60-45(36)70)16-17-75-18-19-76-20-21-77-29-34-28-66(63-62-34)14-6-5-13-65-27-33-23-41(65)48(73)61-38(8-7-11-55-50(52)53)46(71)56-26-42(67)59-40(25-43(68)69)47(72)58-33/h9-10,22,24,28,33,38,40-41,57H,4-8,11-21,23,25-27,29H2,1-3H3,(H,54,74)(H,56,71)(H,58,72)(H,59,67)(H,60,70)(H,61,73)(H,68,69)(H4,52,53,55)/b36-24-/t33-,38-,40-,41-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 101 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Parma
Curated by ChEMBL
| Assay Description
Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay |
J Med Chem 60: 248-262 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-5
(Homo sapiens (Human)) | BDBM50399915
(CHEMBL2180976)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6@@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7](-[#6]-c1ccccc1)-[#6]-2=O |r| Show InChI InChI=1S/C26H35N9O8/c27-26(28)29-8-4-7-15-22(40)31-12-20(37)33-16(10-21(38)39)23(41)30-11-18-24(42)34-17(9-19(36)32-15)25(43)35(18)13-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2,(H,30,41)(H,31,40)(H,32,36)(H,33,37)(H,34,42)(H,38,39)(H4,27,28,29)/t15-,16-,17-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 114 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM50582867
(CHEMBL5085181) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 115 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01409
BindingDB Entry DOI: 10.7270/Q22R3WJW |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM50582863
(CHEMBL5080368)Show SMILES COc1cc(ccc1CNCCO)C(=O)N1CCC2C1C=CC=C2c1ccccc1 |c:22,24| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 132 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PD-1/PDL-1 (unknown origin) binding |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01409
BindingDB Entry DOI: 10.7270/Q22R3WJW |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-5
(Homo sapiens (Human)) | BDBM50399914
(CHEMBL2180977)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-[#7](-[#6]-c1ccccc1)-[#6]-2=O |r| Show InChI InChI=1S/C26H35N9O8/c27-26(28)29-8-4-7-15-22(40)31-12-20(37)33-16(10-21(38)39)23(41)30-11-18-24(42)34-17(9-19(36)32-15)25(43)35(18)13-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2,(H,30,41)(H,31,40)(H,32,36)(H,33,37)(H,34,42)(H,38,39)(H4,27,28,29)/t15-,16-,17+,18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 149 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
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Ligand-Target Pair | |
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