Found 140 hits with Last Name = 'caris' and Initial = 'l' 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 |
|---|
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119052
(Biotinylated E-76 peptide analogue | CHEMBL269354)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCC[N-]C(N)=[NH2+])NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc(o1)-c1ccccc1[N+]([O-])=O Show InChI InChI=1S/C107H145N29O31S2/c1-8-54(6)87-104(163)129-72(47-85(145)146)96(155)120-63(24-16-38-115-106(111)112)90(149)127-70(44-58-48-117-62-23-14-12-21-60(58)62)95(154)126-68(43-57-28-30-59(137)31-29-57)94(153)132-74(99(158)121-66(32-36-80(108)138)91(150)125-69(42-56-19-10-9-11-20-56)98(157)133-86(53(4)5)103(162)123-65(33-37-83(141)142)89(148)118-49-82(110)140)50-168-169-51-75(131-93(152)67(41-52(2)3)124-88(147)55(7)119-102(161)79-35-34-78(167-79)61-22-13-15-26-76(61)136(165)166)100(159)128-71(46-84(143)144)97(156)130-73(45-81(109)139)105(164)135-40-18-27-77(135)101(160)122-64(92(151)134-87)25-17-39-116-107(113)114/h9-15,19-23,26,28-31,34-35,48,52-55,63-75,77,86-87,117H,8,16-18,24-25,27,32-33,36-47,49-51H2,1-7H3,(H35,108,109,110,111,112,113,114,115,116,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/t54-,55-,63+,64-,65-,66-,67-,68+,69-,70-,71+,72-,73-,74+,75+,77+,86-,87+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119057
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C110H151N29O31S3/c1-8-57(6)91-107(167)132-77(50-89(150)151)100(160)123-68(25-16-40-118-109(114)115)94(154)130-75(47-63-51-120-67-24-15-14-23-66(63)67)99(159)129-73(45-60-28-31-64(140)32-29-60)98(158)135-79(103(163)124-71(34-36-82(111)141)95(155)128-74(44-59-19-10-9-11-20-59)102(162)136-90(56(4)5)106(166)126-70(35-39-87(146)147)93(153)121-52-84(113)143)53-171-172-54-80(134-97(157)72(43-55(2)3)127-92(152)58(7)122-85(144)37-38-86(145)138-173(169,170)65-33-30-61-21-12-13-22-62(61)46-65)104(164)131-76(49-88(148)149)101(161)133-78(48-83(112)142)108(168)139-42-18-27-81(139)105(165)125-69(96(156)137-91)26-17-41-119-110(116)117/h9-15,19-24,28-33,46,51,55-58,68-81,90-91,120,140H,8,16-18,25-27,34-45,47-50,52-54H2,1-7H3,(H2,111,141)(H2,112,142)(H2,113,143)(H,121,153)(H,122,144)(H,123,160)(H,124,163)(H,125,165)(H,126,166)(H,127,152)(H,128,155)(H,129,159)(H,130,154)(H,131,164)(H,132,167)(H,133,161)(H,134,157)(H,135,158)(H,136,162)(H,137,156)(H,138,145)(H,146,147)(H,148,149)(H,150,151)(H4,114,115,118)(H4,116,117,119)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,90-,91+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50119092
(4-Methyl-piperazine-1-carboxylic acid 4-[(S)-2-car...)Show SMILES CN1CCN(CC1)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C22H24ClN3O5/c1-25-10-12-26(13-11-25)22(30)31-16-8-6-15(7-9-16)14-19(21(28)29)24-20(27)17-4-2-3-5-18(17)23/h2-9,19H,10-14H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119050
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O Show InChI InChI=1S/C98H142N28O28S2/c1-9-49(6)79-95(153)120-67(42-77(136)137)88(146)111-58(22-15-33-106-97(102)103)82(140)118-65(39-54-43-108-57-21-14-13-20-56(54)57)87(145)117-63(38-53-25-27-55(128)28-26-53)86(144)123-69(91(149)112-61(29-31-72(99)129)83(141)116-64(37-52-18-11-10-12-19-52)90(148)124-78(48(4)5)94(152)114-60(30-32-75(132)133)81(139)109-44-74(101)131)45-155-156-46-70(122-85(143)62(36-47(2)3)115-80(138)50(7)110-51(8)127)92(150)119-66(41-76(134)135)89(147)121-68(40-73(100)130)96(154)126-35-17-24-71(126)93(151)113-59(84(142)125-79)23-16-34-107-98(104)105/h10-14,18-21,25-28,43,47-50,58-71,78-79,108,128H,9,15-17,22-24,29-42,44-46H2,1-8H3,(H2,99,129)(H2,100,130)(H2,101,131)(H,109,139)(H,110,127)(H,111,146)(H,112,149)(H,113,151)(H,114,152)(H,115,138)(H,116,141)(H,117,145)(H,118,140)(H,119,150)(H,120,153)(H,121,147)(H,122,143)(H,123,144)(H,124,148)(H,125,142)(H,132,133)(H,134,135)(H,136,137)(H4,102,103,106)(H4,104,105,107)/t49-,50-,58+,59-,60-,61-,62-,63+,64-,65-,66+,67-,68-,69+,70+,71+,78-,79+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119049
(Biotinylated E-76 peptide analogue | CHEMBL439285)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NCc1cccc2ccccc12 Show InChI InChI=1S/C107H148N28O27S2/c1-8-56(6)88-104(161)129-76(48-86(144)145)97(154)120-67(28-17-39-115-106(111)112)91(148)127-74(45-62-50-118-66-27-15-14-26-65(62)66)96(153)126-72(44-59-31-33-63(136)34-32-59)95(152)132-78(100(157)121-70(35-37-81(108)137)92(149)125-73(43-58-20-10-9-11-21-58)99(156)133-87(55(4)5)103(160)123-69(36-38-84(140)141)90(147)119-51-83(110)139)52-163-164-53-79(131-94(151)71(42-54(2)3)124-89(146)57(7)117-49-61-24-16-23-60-22-12-13-25-64(60)61)101(158)128-75(47-85(142)143)98(155)130-77(46-82(109)138)105(162)135-41-19-30-80(135)102(159)122-68(93(150)134-88)29-18-40-116-107(113)114/h9-16,20-27,31-34,50,54-57,67-80,87-88,117-118,136H,8,17-19,28-30,35-49,51-53H2,1-7H3,(H2,108,137)(H2,109,138)(H2,110,139)(H,119,147)(H,120,154)(H,121,157)(H,122,159)(H,123,160)(H,124,146)(H,125,149)(H,126,153)(H,127,148)(H,128,158)(H,129,161)(H,130,155)(H,131,151)(H,132,152)(H,133,156)(H,134,150)(H,140,141)(H,142,143)(H,144,145)(H4,111,112,115)(H4,113,114,116)/t56-,57-,67+,68-,69-,70-,71-,72+,73-,74-,75+,76-,77-,78+,79+,80+,87-,88+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119048
(Biotinylated E-76 peptide analogue | CHEMBL437872)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)Nc1cccc(C)c1 Show InChI InChI=1S/C104H147N29O28S2/c1-9-54(7)84-100(159)127-72(46-82(142)143)93(152)118-63(25-16-36-112-102(108)109)87(146)125-70(43-58-47-114-62-24-14-13-23-61(58)62)92(151)124-68(42-57-28-30-60(134)31-29-57)91(150)130-74(96(155)119-66(32-34-77(105)135)88(147)123-69(41-56-20-11-10-12-21-56)95(154)131-83(52(4)5)99(158)121-65(33-35-80(138)139)86(145)115-48-79(107)137)49-162-163-50-75(129-90(149)67(39-51(2)3)122-85(144)55(8)116-104(161)117-59-22-15-19-53(6)40-59)97(156)126-71(45-81(140)141)94(153)128-73(44-78(106)136)101(160)133-38-18-27-76(133)98(157)120-64(89(148)132-84)26-17-37-113-103(110)111/h10-15,19-24,28-31,40,47,51-52,54-55,63-76,83-84,114,134H,9,16-18,25-27,32-39,41-46,48-50H2,1-8H3,(H2,105,135)(H2,106,136)(H2,107,137)(H,115,145)(H,118,152)(H,119,155)(H,120,157)(H,121,158)(H,122,144)(H,123,147)(H,124,151)(H,125,146)(H,126,156)(H,127,159)(H,128,153)(H,129,149)(H,130,150)(H,131,154)(H,132,148)(H,138,139)(H,140,141)(H,142,143)(H4,108,109,112)(H4,110,111,113)(H2,116,117,161)/t54-,55-,63+,64-,65-,66-,67-,68+,69-,70-,71+,72-,73-,74+,75+,76+,83-,84+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50127212
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237233...)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCN=C(N)N)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)Oc1ccc2ccccc2c1 |wU:8.9,70.74,16.17,110.114,45.47,128.133,33.34,83.87,59.63,152.158,94.99,wD:29.102,24.146,144.154,121.126,101.105,78.82,1.0,(-11.7,2.54,;-10.06,1.64,;-11.56,1.31,;-11.73,-.22,;-10.33,-.82,;-9.3,.32,;-8.3,-.84,;-9.39,-1.93,;-7.09,-1.84,;-7.97,-3.09,;-7.3,-4.49,;-8.18,-5.76,;-5.73,-4.6,;-5.75,-2.58,;-4.29,-3.07,;-4.66,-4.56,;-2.75,-3.3,;-2.85,-4.83,;-1.57,-5.69,;-1.65,-7.22,;-.16,-5,;-1.22,-3.26,;.3,-2.93,;.75,-4.39,;1.72,-2.35,;3.04,-1.54,;4.16,-.5,;5.09,.73,;5.78,2.1,;6.2,3.59,;6.38,5.1,;6.25,6.63,;7.78,6.88,;5.88,8.08,;7.32,8.62,;8.42,9.73,;9.94,9.31,;11.03,10.43,;10.61,11.91,;11.72,13,;9.1,12.33,;8.01,11.22,;5.22,9.5,;4.32,10.75,;5.51,11.73,;3.23,11.82,;4.18,13.03,;5.44,13.79,;6.53,12.75,;7.92,13.43,;7.66,14.9,;8.62,16.13,;8.06,17.57,;6.52,17.78,;5.58,16.59,;6.15,15.18,;1.96,12.68,;.53,13.28,;1.04,14.73,;-.95,13.65,;-.73,15.18,;.7,15.73,;.95,17.24,;2.37,17.8,;2.61,19.33,;1.4,20.28,;4.06,19.89,;-2.5,13.74,;-4.03,13.56,;-4.38,15.08,;-5.51,13.13,;-6.09,14.53,;-7.63,14.76,;-8.24,16.17,;-8.65,14.25,;-6.88,12.42,;-8.11,11.47,;-9.16,12.58,;-9.13,10.36,;-10.97,10.01,;-9.95,9.06,;-10.53,7.62,;-12,8.04,;-10.81,6.12,;-12.35,6.28,;-12.96,7.66,;-14.53,7.85,;-15.14,9.22,;-16.68,9.38,;-17.32,10.8,;-17.6,8.15,;-10.85,4.61,;-10.6,3.08,;-12.1,2.71,;-10.39,11.28,;-11.8,10.66,;-10.2,12.79,;-11.42,13.69,;7.73,3.26,;8.22,1.83,;8.75,4.42,;10.26,4.15,;10.77,2.68,;12.27,2.41,;12.79,.94,;11.76,-.22,;14.28,.64,;11.28,5.28,;10.79,6.74,;12.79,4.98,;13.81,6.14,;13.3,7.6,;14.32,8.73,;15.83,8.45,;16.87,9.61,;16.37,11.05,;14.86,11.35,;13.84,10.19,;15.34,5.86,;15.83,4.4,;16.34,7,;17.87,6.7,;18.36,5.26,;19.87,4.96,;17.34,4.1,;18.9,7.85,;18.38,9.29,;20.4,7.57,;21.42,8.71,;20.91,10.17,;21.94,11.31,;21.42,12.77,;19.93,13.05,;22.45,13.92,;22.93,8.41,;23.44,6.98,;23.93,9.57,;25.46,9.27,;26.48,10.43,;27.99,10.12,;25.97,11.89,;2.44,-3.72,;2.4,-5.25,;1.05,-6.02,;3.72,-6.04,;5.34,-5.34,;6.87,-5.58,;7.83,-4.34,;7.43,-6.97,;3.7,-7.57,;5.02,-8.36,;6.37,-7.62,;4.99,-9.89,;3.64,-10.63,;6.32,-10.68,;7.8,-10.29,;8.22,-8.83,;9.2,-10.95,;9.31,-12.48,;10.7,-13.14,;10.82,-14.69,;12.21,-15.35,;12.33,-16.88,;13.72,-17.55,;15.11,-18.22,;14.39,-16.16,;13.06,-18.94,;13.93,-20.21,;15.46,-20.08,;16.34,-21.36,;15.66,-22.75,;16.52,-24,;15.86,-25.38,;14.32,-25.5,;13.47,-24.23,;14.14,-22.86,;13.26,-21.59,)| Show InChI InChI=1S/C112H157N28O32PS2/c1-8-60(6)93-109(167)134-80(53-91(150)151)102(160)125-71(28-19-42-120-111(116)117)96(154)132-78(50-66-54-122-70-27-17-16-26-69(66)70)101(159)131-76(48-63-32-35-67(141)36-33-63)100(158)137-82(105(163)126-74(38-40-85(113)142)97(155)130-77(47-62-22-11-9-12-23-62)104(162)138-92(59(4)5)108(166)128-73(39-41-89(146)147)95(153)123-55-87(115)144)56-174-175-57-83(136-99(157)75(46-58(2)3)129-94(152)61(7)124-88(145)31-13-10-18-45-171-173(169,170)172-68-37-34-64-24-14-15-25-65(64)49-68)106(164)133-79(52-90(148)149)103(161)135-81(51-86(114)143)110(168)140-44-21-30-84(140)107(165)127-72(98(156)139-93)29-20-43-121-112(118)119/h9,11-12,14-17,22-27,32-37,49,54,58-61,71-84,92-93,122,141H,8,10,13,18-21,28-31,38-48,50-53,55-57H2,1-7H3,(H2,113,142)(H2,114,143)(H2,115,144)(H,123,153)(H,124,145)(H,125,160)(H,126,163)(H,127,165)(H,128,166)(H,129,152)(H,130,155)(H,131,159)(H,132,154)(H,133,164)(H,134,167)(H,135,161)(H,136,157)(H,137,158)(H,138,162)(H,139,156)(H,146,147)(H,148,149)(H,150,151)(H,169,170)(H4,116,117,120)(H4,118,119,121)/t60-,61-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,92-,93-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108219
((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O Show InChI InChI=1S/C26H33N5O10S2/c1-13(32)27-16(9-14-4-6-15(33)7-5-14)22(36)29-18-11-42-43-12-19(26(40)41)30-24(38)20-3-2-8-31(20)25(39)17(10-21(34)35)28-23(18)37/h4-7,16-20,33H,2-3,8-12H2,1H3,(H,27,32)(H,28,37)(H,29,36)(H,30,38)(H,34,35)(H,40,41)/t16-,17-,18-,19-,20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50127214
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237233...)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCN=C(N)N)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)OCCCCCc1ccccc1 |wU:8.9,70.74,16.17,110.114,45.47,128.133,33.34,83.87,59.63,152.158,94.99,wD:29.102,24.146,144.154,121.126,101.105,78.82,1.0,(-17.32,12.85,;-15.69,11.95,;-17.2,11.64,;-17.36,10.11,;-15.95,9.49,;-14.92,10.62,;-13.92,9.46,;-15.02,8.37,;-12.72,8.48,;-13.6,7.24,;-12.92,5.85,;-13.81,4.55,;-11.35,5.71,;-11.37,7.72,;-9.91,7.24,;-10.28,5.75,;-8.38,7.01,;-8.47,5.47,;-7.19,4.62,;-7.26,3.09,;-5.78,5.32,;-6.85,7.05,;-5.31,7.38,;-4.87,5.92,;-3.9,7.95,;-2.57,8.77,;-1.46,9.81,;-.53,11.04,;.17,12.43,;.59,13.9,;.77,15.41,;.64,16.94,;2.17,17.2,;.26,18.42,;1.7,18.94,;2.82,20.06,;2.4,21.54,;3.49,22.66,;5,22.24,;6.12,23.33,;5.42,20.75,;4.33,19.64,;-.39,19.82,;-1.29,21.08,;-.11,22.06,;-2.39,22.15,;-1.41,23.36,;-.18,24.14,;.91,23.08,;2.31,23.77,;2.05,25.26,;3,26.47,;2.45,27.91,;.91,28.13,;-.04,26.93,;.54,25.52,;-3.66,23.01,;-5.08,23.63,;-4.57,25.08,;-6.57,24,;-6.36,25.53,;-4.92,26.07,;-4.66,27.58,;-3.24,28.14,;-3.01,29.68,;-4.22,30.63,;-1.55,30.23,;-8.12,24.09,;-9.66,23.91,;-10.01,25.42,;-11.14,23.47,;-11.72,24.87,;-13.25,25.1,;-13.85,26.52,;-14.27,24.59,;-12.51,22.75,;-13.74,21.81,;-14.78,22.93,;-14.76,20.68,;-16.6,20.35,;-15.57,19.38,;-16.15,17.96,;-17.64,18.36,;-16.43,16.43,;-17.99,16.6,;-18.59,18,;-20.17,18.18,;-20.77,19.55,;-22.31,19.72,;-22.95,21.13,;-23.23,18.48,;-16.46,14.92,;-16.22,13.39,;-17.73,13.02,;-15.99,21.61,;-17.43,20.99,;-15.83,23.12,;-17.06,24.03,;2.12,13.59,;2.61,12.14,;3.14,14.75,;4.65,14.46,;5.17,12.99,;6.68,12.72,;7.19,11.25,;6.16,10.11,;8.67,10.95,;5.68,15.6,;5.19,17.06,;7.19,15.31,;8.21,16.47,;7.7,17.92,;8.72,19.06,;8.23,20.52,;9.25,21.68,;10.76,21.38,;11.28,19.94,;10.23,18.78,;9.74,16.18,;10.23,14.71,;10.74,17.32,;12.27,17.03,;12.76,15.57,;14.3,15.27,;11.74,14.43,;13.3,18.19,;12.79,19.63,;14.81,17.9,;15.83,19.03,;15.32,20.5,;16.34,21.64,;15.83,23.1,;14.34,23.4,;16.85,24.26,;17.34,18.75,;17.85,17.29,;18.34,19.91,;19.87,19.59,;20.89,20.75,;22.4,20.45,;20.38,22.22,;-3.18,6.59,;-3.22,5.06,;-4.57,4.3,;-1.9,4.27,;-.27,4.96,;1.26,4.74,;2.23,5.99,;1.84,3.34,;-1.92,2.73,;-.6,1.94,;.75,2.69,;-.62,.41,;-1.97,-.33,;.7,-.38,;2.21,.02,;2.61,1.49,;3.6,-.64,;3.72,-2.17,;5.11,-2.84,;5.23,-4.38,;6.61,-5.04,;6.74,-6.58,;8.13,-7.25,;9.53,-7.91,;8.79,-5.85,;7.47,-8.64,;8.34,-9.9,;9.87,-9.8,;10.73,-11.07,;12.27,-10.97,;13.13,-12.23,;14.64,-12.11,;15.5,-13.39,;17.03,-13.29,;17.7,-11.9,;16.83,-10.62,;15.31,-10.74,)| Show InChI InChI=1S/C113H165N28O32PS2/c1-8-63(6)94-110(168)135-81(56-92(151)152)103(161)126-72(33-23-45-121-112(117)118)97(155)133-79(53-68-57-123-71-32-20-19-31-70(68)71)102(160)132-77(52-67-37-39-69(142)40-38-67)101(159)138-83(106(164)127-75(41-43-86(114)143)98(156)131-78(51-66-29-15-10-16-30-66)105(163)139-93(62(4)5)109(167)129-74(42-44-90(147)148)96(154)124-58-88(116)145)59-175-176-60-84(137-100(158)76(50-61(2)3)130-95(153)64(7)125-89(146)36-18-12-22-49-173-174(170,171)172-48-21-11-17-28-65-26-13-9-14-27-65)107(165)134-80(55-91(149)150)104(162)136-82(54-87(115)144)111(169)141-47-25-35-85(141)108(166)128-73(99(157)140-94)34-24-46-122-113(119)120/h9-10,13-16,19-20,26-27,29-32,37-40,57,61-64,72-85,93-94,123,142H,8,11-12,17-18,21-25,28,33-36,41-56,58-60H2,1-7H3,(H2,114,143)(H2,115,144)(H2,116,145)(H,124,154)(H,125,146)(H,126,161)(H,127,164)(H,128,166)(H,129,167)(H,130,153)(H,131,156)(H,132,160)(H,133,155)(H,134,165)(H,135,168)(H,136,162)(H,137,158)(H,138,159)(H,139,163)(H,140,157)(H,147,148)(H,149,150)(H,151,152)(H,170,171)(H4,117,118,121)(H4,119,120,122)/t63-,64-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,93-,94-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50127212
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237233...)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCN=C(N)N)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)Oc1ccc2ccccc2c1 |wU:8.9,70.74,16.17,110.114,45.47,128.133,33.34,83.87,59.63,152.158,94.99,wD:29.102,24.146,144.154,121.126,101.105,78.82,1.0,(-11.7,2.54,;-10.06,1.64,;-11.56,1.31,;-11.73,-.22,;-10.33,-.82,;-9.3,.32,;-8.3,-.84,;-9.39,-1.93,;-7.09,-1.84,;-7.97,-3.09,;-7.3,-4.49,;-8.18,-5.76,;-5.73,-4.6,;-5.75,-2.58,;-4.29,-3.07,;-4.66,-4.56,;-2.75,-3.3,;-2.85,-4.83,;-1.57,-5.69,;-1.65,-7.22,;-.16,-5,;-1.22,-3.26,;.3,-2.93,;.75,-4.39,;1.72,-2.35,;3.04,-1.54,;4.16,-.5,;5.09,.73,;5.78,2.1,;6.2,3.59,;6.38,5.1,;6.25,6.63,;7.78,6.88,;5.88,8.08,;7.32,8.62,;8.42,9.73,;9.94,9.31,;11.03,10.43,;10.61,11.91,;11.72,13,;9.1,12.33,;8.01,11.22,;5.22,9.5,;4.32,10.75,;5.51,11.73,;3.23,11.82,;4.18,13.03,;5.44,13.79,;6.53,12.75,;7.92,13.43,;7.66,14.9,;8.62,16.13,;8.06,17.57,;6.52,17.78,;5.58,16.59,;6.15,15.18,;1.96,12.68,;.53,13.28,;1.04,14.73,;-.95,13.65,;-.73,15.18,;.7,15.73,;.95,17.24,;2.37,17.8,;2.61,19.33,;1.4,20.28,;4.06,19.89,;-2.5,13.74,;-4.03,13.56,;-4.38,15.08,;-5.51,13.13,;-6.09,14.53,;-7.63,14.76,;-8.24,16.17,;-8.65,14.25,;-6.88,12.42,;-8.11,11.47,;-9.16,12.58,;-9.13,10.36,;-10.97,10.01,;-9.95,9.06,;-10.53,7.62,;-12,8.04,;-10.81,6.12,;-12.35,6.28,;-12.96,7.66,;-14.53,7.85,;-15.14,9.22,;-16.68,9.38,;-17.32,10.8,;-17.6,8.15,;-10.85,4.61,;-10.6,3.08,;-12.1,2.71,;-10.39,11.28,;-11.8,10.66,;-10.2,12.79,;-11.42,13.69,;7.73,3.26,;8.22,1.83,;8.75,4.42,;10.26,4.15,;10.77,2.68,;12.27,2.41,;12.79,.94,;11.76,-.22,;14.28,.64,;11.28,5.28,;10.79,6.74,;12.79,4.98,;13.81,6.14,;13.3,7.6,;14.32,8.73,;15.83,8.45,;16.87,9.61,;16.37,11.05,;14.86,11.35,;13.84,10.19,;15.34,5.86,;15.83,4.4,;16.34,7,;17.87,6.7,;18.36,5.26,;19.87,4.96,;17.34,4.1,;18.9,7.85,;18.38,9.29,;20.4,7.57,;21.42,8.71,;20.91,10.17,;21.94,11.31,;21.42,12.77,;19.93,13.05,;22.45,13.92,;22.93,8.41,;23.44,6.98,;23.93,9.57,;25.46,9.27,;26.48,10.43,;27.99,10.12,;25.97,11.89,;2.44,-3.72,;2.4,-5.25,;1.05,-6.02,;3.72,-6.04,;5.34,-5.34,;6.87,-5.58,;7.83,-4.34,;7.43,-6.97,;3.7,-7.57,;5.02,-8.36,;6.37,-7.62,;4.99,-9.89,;3.64,-10.63,;6.32,-10.68,;7.8,-10.29,;8.22,-8.83,;9.2,-10.95,;9.31,-12.48,;10.7,-13.14,;10.82,-14.69,;12.21,-15.35,;12.33,-16.88,;13.72,-17.55,;15.11,-18.22,;14.39,-16.16,;13.06,-18.94,;13.93,-20.21,;15.46,-20.08,;16.34,-21.36,;15.66,-22.75,;16.52,-24,;15.86,-25.38,;14.32,-25.5,;13.47,-24.23,;14.14,-22.86,;13.26,-21.59,)| Show InChI InChI=1S/C112H157N28O32PS2/c1-8-60(6)93-109(167)134-80(53-91(150)151)102(160)125-71(28-19-42-120-111(116)117)96(154)132-78(50-66-54-122-70-27-17-16-26-69(66)70)101(159)131-76(48-63-32-35-67(141)36-33-63)100(158)137-82(105(163)126-74(38-40-85(113)142)97(155)130-77(47-62-22-11-9-12-23-62)104(162)138-92(59(4)5)108(166)128-73(39-41-89(146)147)95(153)123-55-87(115)144)56-174-175-57-83(136-99(157)75(46-58(2)3)129-94(152)61(7)124-88(145)31-13-10-18-45-171-173(169,170)172-68-37-34-64-24-14-15-25-65(64)49-68)106(164)133-79(52-90(148)149)103(161)135-81(51-86(114)143)110(168)140-44-21-30-84(140)107(165)127-72(98(156)139-93)29-20-43-121-112(118)119/h9,11-12,14-17,22-27,32-37,49,54,58-61,71-84,92-93,122,141H,8,10,13,18-21,28-31,38-48,50-53,55-57H2,1-7H3,(H2,113,142)(H2,114,143)(H2,115,144)(H,123,153)(H,124,145)(H,125,160)(H,126,163)(H,127,165)(H,128,166)(H,129,152)(H,130,155)(H,131,159)(H,132,154)(H,133,164)(H,134,167)(H,135,161)(H,136,157)(H,137,158)(H,138,162)(H,139,156)(H,146,147)(H,148,149)(H,150,151)(H,169,170)(H4,116,117,120)(H4,118,119,121)/t60-,61-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,92-,93-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50127214
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237233...)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCN=C(N)N)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)OCCCCCc1ccccc1 |wU:8.9,70.74,16.17,110.114,45.47,128.133,33.34,83.87,59.63,152.158,94.99,wD:29.102,24.146,144.154,121.126,101.105,78.82,1.0,(-17.32,12.85,;-15.69,11.95,;-17.2,11.64,;-17.36,10.11,;-15.95,9.49,;-14.92,10.62,;-13.92,9.46,;-15.02,8.37,;-12.72,8.48,;-13.6,7.24,;-12.92,5.85,;-13.81,4.55,;-11.35,5.71,;-11.37,7.72,;-9.91,7.24,;-10.28,5.75,;-8.38,7.01,;-8.47,5.47,;-7.19,4.62,;-7.26,3.09,;-5.78,5.32,;-6.85,7.05,;-5.31,7.38,;-4.87,5.92,;-3.9,7.95,;-2.57,8.77,;-1.46,9.81,;-.53,11.04,;.17,12.43,;.59,13.9,;.77,15.41,;.64,16.94,;2.17,17.2,;.26,18.42,;1.7,18.94,;2.82,20.06,;2.4,21.54,;3.49,22.66,;5,22.24,;6.12,23.33,;5.42,20.75,;4.33,19.64,;-.39,19.82,;-1.29,21.08,;-.11,22.06,;-2.39,22.15,;-1.41,23.36,;-.18,24.14,;.91,23.08,;2.31,23.77,;2.05,25.26,;3,26.47,;2.45,27.91,;.91,28.13,;-.04,26.93,;.54,25.52,;-3.66,23.01,;-5.08,23.63,;-4.57,25.08,;-6.57,24,;-6.36,25.53,;-4.92,26.07,;-4.66,27.58,;-3.24,28.14,;-3.01,29.68,;-4.22,30.63,;-1.55,30.23,;-8.12,24.09,;-9.66,23.91,;-10.01,25.42,;-11.14,23.47,;-11.72,24.87,;-13.25,25.1,;-13.85,26.52,;-14.27,24.59,;-12.51,22.75,;-13.74,21.81,;-14.78,22.93,;-14.76,20.68,;-16.6,20.35,;-15.57,19.38,;-16.15,17.96,;-17.64,18.36,;-16.43,16.43,;-17.99,16.6,;-18.59,18,;-20.17,18.18,;-20.77,19.55,;-22.31,19.72,;-22.95,21.13,;-23.23,18.48,;-16.46,14.92,;-16.22,13.39,;-17.73,13.02,;-15.99,21.61,;-17.43,20.99,;-15.83,23.12,;-17.06,24.03,;2.12,13.59,;2.61,12.14,;3.14,14.75,;4.65,14.46,;5.17,12.99,;6.68,12.72,;7.19,11.25,;6.16,10.11,;8.67,10.95,;5.68,15.6,;5.19,17.06,;7.19,15.31,;8.21,16.47,;7.7,17.92,;8.72,19.06,;8.23,20.52,;9.25,21.68,;10.76,21.38,;11.28,19.94,;10.23,18.78,;9.74,16.18,;10.23,14.71,;10.74,17.32,;12.27,17.03,;12.76,15.57,;14.3,15.27,;11.74,14.43,;13.3,18.19,;12.79,19.63,;14.81,17.9,;15.83,19.03,;15.32,20.5,;16.34,21.64,;15.83,23.1,;14.34,23.4,;16.85,24.26,;17.34,18.75,;17.85,17.29,;18.34,19.91,;19.87,19.59,;20.89,20.75,;22.4,20.45,;20.38,22.22,;-3.18,6.59,;-3.22,5.06,;-4.57,4.3,;-1.9,4.27,;-.27,4.96,;1.26,4.74,;2.23,5.99,;1.84,3.34,;-1.92,2.73,;-.6,1.94,;.75,2.69,;-.62,.41,;-1.97,-.33,;.7,-.38,;2.21,.02,;2.61,1.49,;3.6,-.64,;3.72,-2.17,;5.11,-2.84,;5.23,-4.38,;6.61,-5.04,;6.74,-6.58,;8.13,-7.25,;9.53,-7.91,;8.79,-5.85,;7.47,-8.64,;8.34,-9.9,;9.87,-9.8,;10.73,-11.07,;12.27,-10.97,;13.13,-12.23,;14.64,-12.11,;15.5,-13.39,;17.03,-13.29,;17.7,-11.9,;16.83,-10.62,;15.31,-10.74,)| Show InChI InChI=1S/C113H165N28O32PS2/c1-8-63(6)94-110(168)135-81(56-92(151)152)103(161)126-72(33-23-45-121-112(117)118)97(155)133-79(53-68-57-123-71-32-20-19-31-70(68)71)102(160)132-77(52-67-37-39-69(142)40-38-67)101(159)138-83(106(164)127-75(41-43-86(114)143)98(156)131-78(51-66-29-15-10-16-30-66)105(163)139-93(62(4)5)109(167)129-74(42-44-90(147)148)96(154)124-58-88(116)145)59-175-176-60-84(137-100(158)76(50-61(2)3)130-95(153)64(7)125-89(146)36-18-12-22-49-173-174(170,171)172-48-21-11-17-28-65-26-13-9-14-27-65)107(165)134-80(55-91(149)150)104(162)136-82(54-87(115)144)111(169)141-47-25-35-85(141)108(166)128-73(99(157)140-94)34-24-46-122-113(119)120/h9-10,13-16,19-20,26-27,29-32,37-40,57,61-64,72-85,93-94,123,142H,8,11-12,17-18,21-25,28,33-36,41-56,58-60H2,1-7H3,(H2,114,143)(H2,115,144)(H2,116,145)(H,124,154)(H,125,146)(H,126,161)(H,127,164)(H,128,166)(H,129,167)(H,130,153)(H,131,156)(H,132,160)(H,133,155)(H,134,165)(H,135,168)(H,136,162)(H,137,158)(H,138,159)(H,139,163)(H,140,157)(H,147,148)(H,149,150)(H,151,152)(H,170,171)(H4,117,118,121)(H4,119,120,122)/t63-,64-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,93-,94-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119057
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C110H151N29O31S3/c1-8-57(6)91-107(167)132-77(50-89(150)151)100(160)123-68(25-16-40-118-109(114)115)94(154)130-75(47-63-51-120-67-24-15-14-23-66(63)67)99(159)129-73(45-60-28-31-64(140)32-29-60)98(158)135-79(103(163)124-71(34-36-82(111)141)95(155)128-74(44-59-19-10-9-11-20-59)102(162)136-90(56(4)5)106(166)126-70(35-39-87(146)147)93(153)121-52-84(113)143)53-171-172-54-80(134-97(157)72(43-55(2)3)127-92(152)58(7)122-85(144)37-38-86(145)138-173(169,170)65-33-30-61-21-12-13-22-62(61)46-65)104(164)131-76(49-88(148)149)101(161)133-78(48-83(112)142)108(168)139-42-18-27-81(139)105(165)125-69(96(156)137-91)26-17-41-119-110(116)117/h9-15,19-24,28-33,46,51,55-58,68-81,90-91,120,140H,8,16-18,25-27,34-45,47-50,52-54H2,1-7H3,(H2,111,141)(H2,112,142)(H2,113,143)(H,121,153)(H,122,144)(H,123,160)(H,124,163)(H,125,165)(H,126,166)(H,127,152)(H,128,155)(H,129,159)(H,130,154)(H,131,164)(H,132,167)(H,133,161)(H,134,157)(H,135,158)(H,136,162)(H,137,156)(H,138,145)(H,146,147)(H,148,149)(H,150,151)(H4,114,115,118)(H4,116,117,119)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,90-,91+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119055
(Biotinylated E-76 peptide analogue | CHEMBL414777)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C106H145N29O28S2/c1-8-54(6)86-103(162)129-74(47-84(144)145)96(155)120-64(25-16-38-114-105(110)111)90(149)127-72(44-59-48-116-63-24-15-13-22-61(59)63)95(154)126-70(43-57-28-31-60(136)32-29-57)94(153)132-76(99(158)121-68(34-36-79(107)137)91(150)125-71(42-56-19-10-9-11-20-56)98(157)133-85(53(4)5)102(161)123-66(35-37-82(140)141)88(147)117-49-81(109)139)50-164-165-51-77(131-93(152)69(41-52(2)3)124-87(146)55(7)118-89(148)67-33-30-58-21-12-14-23-62(58)119-67)100(159)128-73(46-83(142)143)97(156)130-75(45-80(108)138)104(163)135-40-18-27-78(135)101(160)122-65(92(151)134-86)26-17-39-115-106(112)113/h9-15,19-24,28-33,48,52-55,64-66,68-78,85-86,116,136H,8,16-18,25-27,34-47,49-51H2,1-7H3,(H2,107,137)(H2,108,138)(H2,109,139)(H,117,147)(H,118,148)(H,120,155)(H,121,158)(H,122,160)(H,123,161)(H,124,146)(H,125,150)(H,126,154)(H,127,149)(H,128,159)(H,129,162)(H,130,156)(H,131,152)(H,132,153)(H,133,157)(H,134,151)(H,140,141)(H,142,143)(H,144,145)(H4,110,111,114)(H4,112,113,115)/t54-,55-,64+,65-,66-,68-,69-,70+,71-,72-,73+,74-,75-,76+,77+,78+,85-,86+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50127213
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237234...)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCN=C(N)N)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)OC1CCC(CC1)(c1ccccc1)c1ccccc1 |wU:8.9,70.74,16.17,110.114,45.47,128.133,33.34,59.63,83.87,152.158,94.99,wD:29.102,24.146,144.154,121.126,101.105,78.82,1.0,(-14.87,7.47,;-13.24,6.57,;-14.76,6.24,;-14.91,4.71,;-13.5,4.1,;-12.47,5.24,;-11.46,4.08,;-12.57,2.99,;-10.28,3.08,;-11.15,1.83,;-10.49,.43,;-11.34,-.84,;-8.91,.32,;-8.92,2.34,;-7.47,1.85,;-7.84,.36,;-5.92,1.62,;-6.03,.09,;-4.74,-.77,;-4.82,-2.31,;-3.34,-.08,;-4.39,1.66,;-2.87,1.99,;-2.42,.53,;-1.44,2.57,;-.13,3.38,;1,4.43,;1.93,5.66,;2.61,7.03,;3.04,8.51,;3.21,10.02,;3.09,11.55,;4.62,11.81,;2.72,13.02,;4.16,13.55,;5.26,14.67,;4.86,16.15,;5.95,17.27,;7.46,16.85,;8.56,17.94,;7.88,15.36,;6.78,14.25,;2.05,14.43,;1.16,15.69,;2.35,16.66,;.05,16.76,;1.03,17.96,;2.28,18.73,;3.37,17.69,;4.76,18.36,;4.51,19.86,;5.46,21.07,;4.9,22.51,;3.35,22.73,;2.42,21.53,;2.98,20.1,;-1.21,17.62,;-2.64,18.24,;-2.13,19.68,;-4.13,18.59,;-3.9,20.13,;-2.46,20.68,;-2.22,22.18,;-.79,22.74,;-.56,24.28,;-1.77,25.23,;.89,24.83,;-5.67,18.68,;-7.2,18.5,;-7.55,20.02,;-8.69,18.07,;-9.27,19.47,;-10.82,19.7,;-11.41,21.12,;-11.81,19.17,;-10.06,17.36,;-11.29,16.41,;-12.34,17.52,;-12.31,15.29,;-14.15,14.96,;-13.13,13.99,;-13.71,12.55,;-15.19,12.97,;-13.98,11.04,;-15.55,11.2,;-16.15,12.6,;-17.71,12.78,;-18.31,14.16,;-19.87,14.32,;-20.5,15.73,;-20.78,13.09,;-14.02,9.53,;-13.76,8,;-15.27,7.63,;-13.55,16.22,;-14.98,15.6,;-13.38,17.73,;-14.6,18.63,;4.56,8.18,;5.06,6.75,;5.58,9.35,;7.11,9.07,;7.62,7.6,;9.11,7.33,;9.63,5.87,;8.6,4.71,;11.13,5.57,;8.13,10.21,;7.63,11.67,;9.64,9.9,;10.66,11.07,;10.15,12.53,;11.17,13.67,;10.69,15.13,;11.71,16.29,;13.22,15.99,;13.71,14.55,;12.68,13.39,;12.18,10.79,;12.68,9.32,;13.19,11.93,;14.73,11.62,;15.22,10.18,;14.19,9.02,;16.73,9.88,;15.75,12.78,;15.24,14.22,;17.24,12.51,;18.27,13.64,;17.77,15.11,;18.79,16.25,;18.28,17.71,;16.78,18,;19.3,18.86,;19.78,13.34,;20.3,11.9,;20.79,14.5,;22.32,14.2,;23.35,15.36,;24.86,15.06,;22.84,16.83,;-.74,1.2,;-.77,-.33,;-2.11,-1.1,;.56,-1.12,;2.17,-.43,;3.7,-.66,;4.28,-2.05,;4.68,.58,;.53,-2.66,;1.86,-3.45,;3.21,-2.7,;1.82,-4.98,;.47,-5.72,;3.16,-5.77,;4.65,-5.37,;5.06,-3.91,;6.05,-6.04,;6.16,-7.56,;7.56,-8.23,;7.67,-9.78,;9.06,-10.44,;9.18,-11.97,;10.58,-12.65,;11.97,-13.32,;11.24,-11.25,;9.9,-14.04,;10.79,-15.31,;12.32,-15.2,;13.18,-16.47,;12.51,-17.84,;10.97,-17.94,;10.11,-16.68,;14.04,-17.78,;14.85,-19.08,;16.39,-19.03,;17.11,-17.68,;16.28,-16.38,;14.75,-16.43,;11.74,-19.17,;12.48,-20.47,;11.72,-21.8,;10.18,-21.8,;9.42,-20.47,;10.2,-19.14,)| Show InChI InChI=1S/C120H169N28O32PS2/c1-8-67(6)100-116(175)142-87(60-98(158)159)109(168)133-78(34-23-50-128-118(124)125)103(162)140-85(57-71-61-130-77-33-21-20-32-76(71)77)108(167)139-83(56-70-38-40-74(149)41-39-70)107(166)145-89(112(171)134-81(42-44-92(121)150)104(163)138-84(55-69-26-13-9-14-27-69)111(170)146-99(66(4)5)115(174)136-80(43-45-96(154)155)102(161)131-62-94(123)152)63-182-183-64-90(113(172)141-86(59-97(156)157)110(169)143-88(58-93(122)151)117(176)148-52-25-36-91(148)114(173)135-79(105(164)147-100)35-24-51-129-119(126)127)144-106(165)82(54-65(2)3)137-101(160)68(7)132-95(153)37-19-12-22-53-179-181(177,178)180-75-46-48-120(49-47-75,72-28-15-10-16-29-72)73-30-17-11-18-31-73/h9-11,13-18,20-21,26-33,38-41,61,65-68,75,78-91,99-100,130,149H,8,12,19,22-25,34-37,42-60,62-64H2,1-7H3,(H2,121,150)(H2,122,151)(H2,123,152)(H,131,161)(H,132,153)(H,133,168)(H,134,171)(H,135,173)(H,136,174)(H,137,160)(H,138,163)(H,139,167)(H,140,162)(H,141,172)(H,142,175)(H,143,169)(H,144,165)(H,145,166)(H,146,170)(H,147,164)(H,154,155)(H,156,157)(H,158,159)(H,177,178)(H4,124,125,128)(H4,126,127,129)/t67-,68-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119057
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C110H151N29O31S3/c1-8-57(6)91-107(167)132-77(50-89(150)151)100(160)123-68(25-16-40-118-109(114)115)94(154)130-75(47-63-51-120-67-24-15-14-23-66(63)67)99(159)129-73(45-60-28-31-64(140)32-29-60)98(158)135-79(103(163)124-71(34-36-82(111)141)95(155)128-74(44-59-19-10-9-11-20-59)102(162)136-90(56(4)5)106(166)126-70(35-39-87(146)147)93(153)121-52-84(113)143)53-171-172-54-80(134-97(157)72(43-55(2)3)127-92(152)58(7)122-85(144)37-38-86(145)138-173(169,170)65-33-30-61-21-12-13-22-62(61)46-65)104(164)131-76(49-88(148)149)101(161)133-78(48-83(112)142)108(168)139-42-18-27-81(139)105(165)125-69(96(156)137-91)26-17-41-119-110(116)117/h9-15,19-24,28-33,46,51,55-58,68-81,90-91,120,140H,8,16-18,25-27,34-45,47-50,52-54H2,1-7H3,(H2,111,141)(H2,112,142)(H2,113,143)(H,121,153)(H,122,144)(H,123,160)(H,124,163)(H,125,165)(H,126,166)(H,127,152)(H,128,155)(H,129,159)(H,130,154)(H,131,164)(H,132,167)(H,133,161)(H,134,157)(H,135,158)(H,136,162)(H,137,156)(H,138,145)(H,146,147)(H,148,149)(H,150,151)(H4,114,115,118)(H4,116,117,119)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,90-,91+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50127213
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237234...)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCN=C(N)N)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)OC1CCC(CC1)(c1ccccc1)c1ccccc1 |wU:8.9,70.74,16.17,110.114,45.47,128.133,33.34,59.63,83.87,152.158,94.99,wD:29.102,24.146,144.154,121.126,101.105,78.82,1.0,(-14.87,7.47,;-13.24,6.57,;-14.76,6.24,;-14.91,4.71,;-13.5,4.1,;-12.47,5.24,;-11.46,4.08,;-12.57,2.99,;-10.28,3.08,;-11.15,1.83,;-10.49,.43,;-11.34,-.84,;-8.91,.32,;-8.92,2.34,;-7.47,1.85,;-7.84,.36,;-5.92,1.62,;-6.03,.09,;-4.74,-.77,;-4.82,-2.31,;-3.34,-.08,;-4.39,1.66,;-2.87,1.99,;-2.42,.53,;-1.44,2.57,;-.13,3.38,;1,4.43,;1.93,5.66,;2.61,7.03,;3.04,8.51,;3.21,10.02,;3.09,11.55,;4.62,11.81,;2.72,13.02,;4.16,13.55,;5.26,14.67,;4.86,16.15,;5.95,17.27,;7.46,16.85,;8.56,17.94,;7.88,15.36,;6.78,14.25,;2.05,14.43,;1.16,15.69,;2.35,16.66,;.05,16.76,;1.03,17.96,;2.28,18.73,;3.37,17.69,;4.76,18.36,;4.51,19.86,;5.46,21.07,;4.9,22.51,;3.35,22.73,;2.42,21.53,;2.98,20.1,;-1.21,17.62,;-2.64,18.24,;-2.13,19.68,;-4.13,18.59,;-3.9,20.13,;-2.46,20.68,;-2.22,22.18,;-.79,22.74,;-.56,24.28,;-1.77,25.23,;.89,24.83,;-5.67,18.68,;-7.2,18.5,;-7.55,20.02,;-8.69,18.07,;-9.27,19.47,;-10.82,19.7,;-11.41,21.12,;-11.81,19.17,;-10.06,17.36,;-11.29,16.41,;-12.34,17.52,;-12.31,15.29,;-14.15,14.96,;-13.13,13.99,;-13.71,12.55,;-15.19,12.97,;-13.98,11.04,;-15.55,11.2,;-16.15,12.6,;-17.71,12.78,;-18.31,14.16,;-19.87,14.32,;-20.5,15.73,;-20.78,13.09,;-14.02,9.53,;-13.76,8,;-15.27,7.63,;-13.55,16.22,;-14.98,15.6,;-13.38,17.73,;-14.6,18.63,;4.56,8.18,;5.06,6.75,;5.58,9.35,;7.11,9.07,;7.62,7.6,;9.11,7.33,;9.63,5.87,;8.6,4.71,;11.13,5.57,;8.13,10.21,;7.63,11.67,;9.64,9.9,;10.66,11.07,;10.15,12.53,;11.17,13.67,;10.69,15.13,;11.71,16.29,;13.22,15.99,;13.71,14.55,;12.68,13.39,;12.18,10.79,;12.68,9.32,;13.19,11.93,;14.73,11.62,;15.22,10.18,;14.19,9.02,;16.73,9.88,;15.75,12.78,;15.24,14.22,;17.24,12.51,;18.27,13.64,;17.77,15.11,;18.79,16.25,;18.28,17.71,;16.78,18,;19.3,18.86,;19.78,13.34,;20.3,11.9,;20.79,14.5,;22.32,14.2,;23.35,15.36,;24.86,15.06,;22.84,16.83,;-.74,1.2,;-.77,-.33,;-2.11,-1.1,;.56,-1.12,;2.17,-.43,;3.7,-.66,;4.28,-2.05,;4.68,.58,;.53,-2.66,;1.86,-3.45,;3.21,-2.7,;1.82,-4.98,;.47,-5.72,;3.16,-5.77,;4.65,-5.37,;5.06,-3.91,;6.05,-6.04,;6.16,-7.56,;7.56,-8.23,;7.67,-9.78,;9.06,-10.44,;9.18,-11.97,;10.58,-12.65,;11.97,-13.32,;11.24,-11.25,;9.9,-14.04,;10.79,-15.31,;12.32,-15.2,;13.18,-16.47,;12.51,-17.84,;10.97,-17.94,;10.11,-16.68,;14.04,-17.78,;14.85,-19.08,;16.39,-19.03,;17.11,-17.68,;16.28,-16.38,;14.75,-16.43,;11.74,-19.17,;12.48,-20.47,;11.72,-21.8,;10.18,-21.8,;9.42,-20.47,;10.2,-19.14,)| Show InChI InChI=1S/C120H169N28O32PS2/c1-8-67(6)100-116(175)142-87(60-98(158)159)109(168)133-78(34-23-50-128-118(124)125)103(162)140-85(57-71-61-130-77-33-21-20-32-76(71)77)108(167)139-83(56-70-38-40-74(149)41-39-70)107(166)145-89(112(171)134-81(42-44-92(121)150)104(163)138-84(55-69-26-13-9-14-27-69)111(170)146-99(66(4)5)115(174)136-80(43-45-96(154)155)102(161)131-62-94(123)152)63-182-183-64-90(113(172)141-86(59-97(156)157)110(169)143-88(58-93(122)151)117(176)148-52-25-36-91(148)114(173)135-79(105(164)147-100)35-24-51-129-119(126)127)144-106(165)82(54-65(2)3)137-101(160)68(7)132-95(153)37-19-12-22-53-179-181(177,178)180-75-46-48-120(49-47-75,72-28-15-10-16-29-72)73-30-17-11-18-31-73/h9-11,13-18,20-21,26-33,38-41,61,65-68,75,78-91,99-100,130,149H,8,12,19,22-25,34-37,42-60,62-64H2,1-7H3,(H2,121,150)(H2,122,151)(H2,123,152)(H,131,161)(H,132,153)(H,133,168)(H,134,171)(H,135,173)(H,136,174)(H,137,160)(H,138,163)(H,139,167)(H,140,162)(H,141,172)(H,142,175)(H,143,169)(H,144,165)(H,145,166)(H,146,170)(H,147,164)(H,154,155)(H,156,157)(H,158,159)(H,177,178)(H4,124,125,128)(H4,126,127,129)/t67-,68-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119056
(Biotinylated E-76 peptide analogue | CHEMBL439444)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C109H148N28O28S2/c1-8-57(6)89-106(164)131-77(50-87(146)147)99(157)122-68(26-17-41-117-108(113)114)93(151)129-75(47-64-51-119-67-25-16-15-24-66(64)67)98(156)128-73(46-60-29-35-65(138)36-30-60)97(155)134-79(102(160)123-71(37-39-82(110)139)94(152)127-74(45-59-20-11-9-12-21-59)101(159)135-88(56(4)5)105(163)125-70(38-40-85(142)143)92(150)120-52-84(112)141)53-166-167-54-80(133-96(154)72(44-55(2)3)126-90(148)58(7)121-91(149)63-33-31-62(32-34-63)61-22-13-10-14-23-61)103(161)130-76(49-86(144)145)100(158)132-78(48-83(111)140)107(165)137-43-19-28-81(137)104(162)124-69(95(153)136-89)27-18-42-118-109(115)116/h9-16,20-25,29-36,51,55-58,68-81,88-89,119,138H,8,17-19,26-28,37-50,52-54H2,1-7H3,(H2,110,139)(H2,111,140)(H2,112,141)(H,120,150)(H,121,149)(H,122,157)(H,123,160)(H,124,162)(H,125,163)(H,126,148)(H,127,152)(H,128,156)(H,129,151)(H,130,161)(H,131,164)(H,132,158)(H,133,154)(H,134,155)(H,135,159)(H,136,153)(H,142,143)(H,144,145)(H,146,147)(H4,113,114,117)(H4,115,116,118)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,88-,89+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50116502
(CHEMBL407428 | [22-Amino-4-carbamoyl-19-(4-hydroxy...)Show SMILES CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@@H](NC1=O)C(N)=O)[C@@H](C)O Show InChI InChI=1S/C32H48N8O12S2/c1-14(2)8-19-28(48)39-23(26(34)46)13-54-53-12-18(33)27(47)35-20(9-16-4-6-17(43)7-5-16)29(49)38-22(11-41)31(51)36-21(10-24(44)45)30(50)40-25(15(3)42)32(52)37-19/h4-7,14-15,18-23,25,41-43H,8-13,33H2,1-3H3,(H2,34,46)(H,35,47)(H,36,51)(H,37,52)(H,38,49)(H,39,48)(H,40,50)(H,44,45)/t15-,18-,19-,20-,21-,22+,23-,25+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech Inc.
Curated by ChEMBL
| Assay Description
Inhibitory concentration affording 50% inhibition of alpha4-beta1 integrin binding to VCAM-1, using ELISA assay. |
J Med Chem 45: 3451-7 (2002)
BindingDB Entry DOI: 10.7270/Q2JM2BB5 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50127212
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237233...)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCN=C(N)N)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)Oc1ccc2ccccc2c1 |wU:8.9,70.74,16.17,110.114,45.47,128.133,33.34,83.87,59.63,152.158,94.99,wD:29.102,24.146,144.154,121.126,101.105,78.82,1.0,(-11.7,2.54,;-10.06,1.64,;-11.56,1.31,;-11.73,-.22,;-10.33,-.82,;-9.3,.32,;-8.3,-.84,;-9.39,-1.93,;-7.09,-1.84,;-7.97,-3.09,;-7.3,-4.49,;-8.18,-5.76,;-5.73,-4.6,;-5.75,-2.58,;-4.29,-3.07,;-4.66,-4.56,;-2.75,-3.3,;-2.85,-4.83,;-1.57,-5.69,;-1.65,-7.22,;-.16,-5,;-1.22,-3.26,;.3,-2.93,;.75,-4.39,;1.72,-2.35,;3.04,-1.54,;4.16,-.5,;5.09,.73,;5.78,2.1,;6.2,3.59,;6.38,5.1,;6.25,6.63,;7.78,6.88,;5.88,8.08,;7.32,8.62,;8.42,9.73,;9.94,9.31,;11.03,10.43,;10.61,11.91,;11.72,13,;9.1,12.33,;8.01,11.22,;5.22,9.5,;4.32,10.75,;5.51,11.73,;3.23,11.82,;4.18,13.03,;5.44,13.79,;6.53,12.75,;7.92,13.43,;7.66,14.9,;8.62,16.13,;8.06,17.57,;6.52,17.78,;5.58,16.59,;6.15,15.18,;1.96,12.68,;.53,13.28,;1.04,14.73,;-.95,13.65,;-.73,15.18,;.7,15.73,;.95,17.24,;2.37,17.8,;2.61,19.33,;1.4,20.28,;4.06,19.89,;-2.5,13.74,;-4.03,13.56,;-4.38,15.08,;-5.51,13.13,;-6.09,14.53,;-7.63,14.76,;-8.24,16.17,;-8.65,14.25,;-6.88,12.42,;-8.11,11.47,;-9.16,12.58,;-9.13,10.36,;-10.97,10.01,;-9.95,9.06,;-10.53,7.62,;-12,8.04,;-10.81,6.12,;-12.35,6.28,;-12.96,7.66,;-14.53,7.85,;-15.14,9.22,;-16.68,9.38,;-17.32,10.8,;-17.6,8.15,;-10.85,4.61,;-10.6,3.08,;-12.1,2.71,;-10.39,11.28,;-11.8,10.66,;-10.2,12.79,;-11.42,13.69,;7.73,3.26,;8.22,1.83,;8.75,4.42,;10.26,4.15,;10.77,2.68,;12.27,2.41,;12.79,.94,;11.76,-.22,;14.28,.64,;11.28,5.28,;10.79,6.74,;12.79,4.98,;13.81,6.14,;13.3,7.6,;14.32,8.73,;15.83,8.45,;16.87,9.61,;16.37,11.05,;14.86,11.35,;13.84,10.19,;15.34,5.86,;15.83,4.4,;16.34,7,;17.87,6.7,;18.36,5.26,;19.87,4.96,;17.34,4.1,;18.9,7.85,;18.38,9.29,;20.4,7.57,;21.42,8.71,;20.91,10.17,;21.94,11.31,;21.42,12.77,;19.93,13.05,;22.45,13.92,;22.93,8.41,;23.44,6.98,;23.93,9.57,;25.46,9.27,;26.48,10.43,;27.99,10.12,;25.97,11.89,;2.44,-3.72,;2.4,-5.25,;1.05,-6.02,;3.72,-6.04,;5.34,-5.34,;6.87,-5.58,;7.83,-4.34,;7.43,-6.97,;3.7,-7.57,;5.02,-8.36,;6.37,-7.62,;4.99,-9.89,;3.64,-10.63,;6.32,-10.68,;7.8,-10.29,;8.22,-8.83,;9.2,-10.95,;9.31,-12.48,;10.7,-13.14,;10.82,-14.69,;12.21,-15.35,;12.33,-16.88,;13.72,-17.55,;15.11,-18.22,;14.39,-16.16,;13.06,-18.94,;13.93,-20.21,;15.46,-20.08,;16.34,-21.36,;15.66,-22.75,;16.52,-24,;15.86,-25.38,;14.32,-25.5,;13.47,-24.23,;14.14,-22.86,;13.26,-21.59,)| Show InChI InChI=1S/C112H157N28O32PS2/c1-8-60(6)93-109(167)134-80(53-91(150)151)102(160)125-71(28-19-42-120-111(116)117)96(154)132-78(50-66-54-122-70-27-17-16-26-69(66)70)101(159)131-76(48-63-32-35-67(141)36-33-63)100(158)137-82(105(163)126-74(38-40-85(113)142)97(155)130-77(47-62-22-11-9-12-23-62)104(162)138-92(59(4)5)108(166)128-73(39-41-89(146)147)95(153)123-55-87(115)144)56-174-175-57-83(136-99(157)75(46-58(2)3)129-94(152)61(7)124-88(145)31-13-10-18-45-171-173(169,170)172-68-37-34-64-24-14-15-25-65(64)49-68)106(164)133-79(52-90(148)149)103(161)135-81(51-86(114)143)110(168)140-44-21-30-84(140)107(165)127-72(98(156)139-93)29-20-43-121-112(118)119/h9,11-12,14-17,22-27,32-37,49,54,58-61,71-84,92-93,122,141H,8,10,13,18-21,28-31,38-48,50-53,55-57H2,1-7H3,(H2,113,142)(H2,114,143)(H2,115,144)(H,123,153)(H,124,145)(H,125,160)(H,126,163)(H,127,165)(H,128,166)(H,129,152)(H,130,155)(H,131,159)(H,132,154)(H,133,164)(H,134,167)(H,135,161)(H,136,157)(H,137,158)(H,138,162)(H,139,156)(H,146,147)(H,148,149)(H,150,151)(H,169,170)(H4,116,117,120)(H4,118,119,121)/t60-,61-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,92-,93-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119050
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O Show InChI InChI=1S/C98H142N28O28S2/c1-9-49(6)79-95(153)120-67(42-77(136)137)88(146)111-58(22-15-33-106-97(102)103)82(140)118-65(39-54-43-108-57-21-14-13-20-56(54)57)87(145)117-63(38-53-25-27-55(128)28-26-53)86(144)123-69(91(149)112-61(29-31-72(99)129)83(141)116-64(37-52-18-11-10-12-19-52)90(148)124-78(48(4)5)94(152)114-60(30-32-75(132)133)81(139)109-44-74(101)131)45-155-156-46-70(122-85(143)62(36-47(2)3)115-80(138)50(7)110-51(8)127)92(150)119-66(41-76(134)135)89(147)121-68(40-73(100)130)96(154)126-35-17-24-71(126)93(151)113-59(84(142)125-79)23-16-34-107-98(104)105/h10-14,18-21,25-28,43,47-50,58-71,78-79,108,128H,9,15-17,22-24,29-42,44-46H2,1-8H3,(H2,99,129)(H2,100,130)(H2,101,131)(H,109,139)(H,110,127)(H,111,146)(H,112,149)(H,113,151)(H,114,152)(H,115,138)(H,116,141)(H,117,145)(H,118,140)(H,119,150)(H,120,153)(H,121,147)(H,122,143)(H,123,144)(H,124,148)(H,125,142)(H,132,133)(H,134,135)(H,136,137)(H4,102,103,106)(H4,104,105,107)/t49-,50-,58+,59-,60-,61-,62-,63+,64-,65-,66+,67-,68-,69+,70+,71+,78-,79+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50119089
((S)-2-(2-Chloro-benzoylamino)-3-(4-dimethylcarbamo...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C19H19ClN2O5/c1-22(2)19(26)27-13-9-7-12(8-10-13)11-16(18(24)25)21-17(23)14-5-3-4-6-15(14)20/h3-10,16H,11H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 9.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119050
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O Show InChI InChI=1S/C98H142N28O28S2/c1-9-49(6)79-95(153)120-67(42-77(136)137)88(146)111-58(22-15-33-106-97(102)103)82(140)118-65(39-54-43-108-57-21-14-13-20-56(54)57)87(145)117-63(38-53-25-27-55(128)28-26-53)86(144)123-69(91(149)112-61(29-31-72(99)129)83(141)116-64(37-52-18-11-10-12-19-52)90(148)124-78(48(4)5)94(152)114-60(30-32-75(132)133)81(139)109-44-74(101)131)45-155-156-46-70(122-85(143)62(36-47(2)3)115-80(138)50(7)110-51(8)127)92(150)119-66(41-76(134)135)89(147)121-68(40-73(100)130)96(154)126-35-17-24-71(126)93(151)113-59(84(142)125-79)23-16-34-107-98(104)105/h10-14,18-21,25-28,43,47-50,58-71,78-79,108,128H,9,15-17,22-24,29-42,44-46H2,1-8H3,(H2,99,129)(H2,100,130)(H2,101,131)(H,109,139)(H,110,127)(H,111,146)(H,112,149)(H,113,151)(H,114,152)(H,115,138)(H,116,141)(H,117,145)(H,118,140)(H,119,150)(H,120,153)(H,121,147)(H,122,143)(H,123,144)(H,124,148)(H,125,142)(H,132,133)(H,134,135)(H,136,137)(H4,102,103,106)(H4,104,105,107)/t49-,50-,58+,59-,60-,61-,62-,63+,64-,65-,66+,67-,68-,69+,70+,71+,78-,79+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 9.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50119096
((S)-2-(2-Chloro-benzoylamino)-3-[2'-(4-methyl-pipe...)Show SMILES CN1CCN(Cc2ccccc2-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(O)=O)cc2)CC1 Show InChI InChI=1S/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/t26-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119047
(Biotinylated E-76 peptide analogue | CHEMBL441926)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NS(=O)(=O)c1c(C)cc(C)cc1C Show InChI InChI=1S/C105H150N28O29S3/c1-11-54(7)85-102(159)126-73(46-83(142)143)95(152)117-64(24-17-35-113-104(109)110)89(146)124-71(43-60-47-115-63-23-16-15-22-62(60)63)94(151)123-69(42-59-27-29-61(134)30-28-59)93(150)129-75(98(155)118-67(31-33-78(106)135)90(147)122-70(41-58-20-13-12-14-21-58)97(154)130-84(52(4)5)101(158)120-66(32-34-81(138)139)88(145)116-48-80(108)137)49-163-164-50-76(128-92(149)68(38-51(2)3)121-87(144)57(10)132-165(161,162)86-55(8)39-53(6)40-56(86)9)99(156)125-72(45-82(140)141)96(153)127-74(44-79(107)136)103(160)133-37-19-26-77(133)100(157)119-65(91(148)131-85)25-18-36-114-105(111)112/h12-16,20-23,27-30,39-40,47,51-52,54,57,64-77,84-85,115,132,134H,11,17-19,24-26,31-38,41-46,48-50H2,1-10H3,(H2,106,135)(H2,107,136)(H2,108,137)(H,116,145)(H,117,152)(H,118,155)(H,119,157)(H,120,158)(H,121,144)(H,122,147)(H,123,151)(H,124,146)(H,125,156)(H,126,159)(H,127,153)(H,128,149)(H,129,150)(H,130,154)(H,131,148)(H,138,139)(H,140,141)(H,142,143)(H4,109,110,113)(H4,111,112,114)/t54-,57-,64+,65-,66-,67-,68-,69+,70-,71-,72+,73-,74-,75+,76+,77+,84-,85+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108219
((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O Show InChI InChI=1S/C26H33N5O10S2/c1-13(32)27-16(9-14-4-6-15(33)7-5-14)22(36)29-18-11-42-43-12-19(26(40)41)30-24(38)20-3-2-8-31(20)25(39)17(10-21(34)35)28-23(18)37/h4-7,16-20,33H,2-3,8-12H2,1H3,(H,27,32)(H,28,37)(H,29,36)(H,30,38)(H,34,35)(H,40,41)/t16-,17-,18-,19-,20-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50119093
((S)-2-(2-Chloro-benzoylamino)-3-(2'-dimethylaminom...)Show SMILES CN(C)Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C25H25ClN2O3/c1-28(2)16-19-7-3-4-8-20(19)18-13-11-17(12-14-18)15-23(25(30)31)27-24(29)21-9-5-6-10-22(21)26/h3-14,23H,15-16H2,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119050
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O Show InChI InChI=1S/C98H142N28O28S2/c1-9-49(6)79-95(153)120-67(42-77(136)137)88(146)111-58(22-15-33-106-97(102)103)82(140)118-65(39-54-43-108-57-21-14-13-20-56(54)57)87(145)117-63(38-53-25-27-55(128)28-26-53)86(144)123-69(91(149)112-61(29-31-72(99)129)83(141)116-64(37-52-18-11-10-12-19-52)90(148)124-78(48(4)5)94(152)114-60(30-32-75(132)133)81(139)109-44-74(101)131)45-155-156-46-70(122-85(143)62(36-47(2)3)115-80(138)50(7)110-51(8)127)92(150)119-66(41-76(134)135)89(147)121-68(40-73(100)130)96(154)126-35-17-24-71(126)93(151)113-59(84(142)125-79)23-16-34-107-98(104)105/h10-14,18-21,25-28,43,47-50,58-71,78-79,108,128H,9,15-17,22-24,29-42,44-46H2,1-8H3,(H2,99,129)(H2,100,130)(H2,101,131)(H,109,139)(H,110,127)(H,111,146)(H,112,149)(H,113,151)(H,114,152)(H,115,138)(H,116,141)(H,117,145)(H,118,140)(H,119,150)(H,120,153)(H,121,147)(H,122,143)(H,123,144)(H,124,148)(H,125,142)(H,132,133)(H,134,135)(H,136,137)(H4,102,103,106)(H4,104,105,107)/t49-,50-,58+,59-,60-,61-,62-,63+,64-,65-,66+,67-,68-,69+,70+,71+,78-,79+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50119092
(4-Methyl-piperazine-1-carboxylic acid 4-[(S)-2-car...)Show SMILES CN1CCN(CC1)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C22H24ClN3O5/c1-25-10-12-26(13-11-25)22(30)31-16-8-6-15(7-9-16)14-19(21(28)29)24-20(27)17-4-2-3-5-18(17)23/h2-9,19H,10-14H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119053
(Biotinylated E-76 peptide analogue | CHEMBL415402)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1cnc2ccccc2c1 Show InChI InChI=1S/C106H145N29O28S2/c1-8-54(6)86-103(162)129-74(46-84(144)145)96(155)120-65(25-16-36-114-105(110)111)90(149)127-72(43-59-47-117-64-24-15-13-22-62(59)64)95(154)126-70(41-57-28-30-61(136)31-29-57)94(153)132-76(99(158)121-68(32-34-79(107)137)91(150)125-71(40-56-19-10-9-11-20-56)98(157)133-85(53(4)5)102(161)123-67(33-35-82(140)141)89(148)118-49-81(109)139)50-164-165-51-77(131-93(152)69(39-52(2)3)124-87(146)55(7)119-88(147)60-42-58-21-12-14-23-63(58)116-48-60)100(159)128-73(45-83(142)143)97(156)130-75(44-80(108)138)104(163)135-38-18-27-78(135)101(160)122-66(92(151)134-86)26-17-37-115-106(112)113/h9-15,19-24,28-31,42,47-48,52-55,65-78,85-86,117,136H,8,16-18,25-27,32-41,43-46,49-51H2,1-7H3,(H2,107,137)(H2,108,138)(H2,109,139)(H,118,148)(H,119,147)(H,120,155)(H,121,158)(H,122,160)(H,123,161)(H,124,146)(H,125,150)(H,126,154)(H,127,149)(H,128,159)(H,129,162)(H,130,156)(H,131,152)(H,132,153)(H,133,157)(H,134,151)(H,140,141)(H,142,143)(H,144,145)(H4,110,111,114)(H4,112,113,115)/t54-,55-,65+,66-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76+,77+,78+,85-,86+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119054
(Biotinylated E-76 peptide analogue | CHEMBL429011)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)Nc1ccc(Cl)cc1 Show InChI InChI=1S/C103H144ClN29O28S2/c1-8-52(6)83-99(159)127-71(45-81(142)143)92(152)118-62(21-14-36-112-101(108)109)86(146)125-69(42-56-46-114-61-20-13-12-19-60(56)61)91(151)124-67(41-55-24-30-59(134)31-25-55)90(150)130-73(95(155)119-65(32-34-76(105)135)87(147)123-68(40-54-17-10-9-11-18-54)94(154)131-82(51(4)5)98(158)121-64(33-35-79(138)139)85(145)115-47-78(107)137)48-162-163-49-74(129-89(149)66(39-50(2)3)122-84(144)53(7)116-103(161)117-58-28-26-57(104)27-29-58)96(156)126-70(44-80(140)141)93(153)128-72(43-77(106)136)100(160)133-38-16-23-75(133)97(157)120-63(88(148)132-83)22-15-37-113-102(110)111/h9-13,17-20,24-31,46,50-53,62-75,82-83,114,134H,8,14-16,21-23,32-45,47-49H2,1-7H3,(H2,105,135)(H2,106,136)(H2,107,137)(H,115,145)(H,118,152)(H,119,155)(H,120,157)(H,121,158)(H,122,144)(H,123,147)(H,124,151)(H,125,146)(H,126,156)(H,127,159)(H,128,153)(H,129,149)(H,130,150)(H,131,154)(H,132,148)(H,138,139)(H,140,141)(H,142,143)(H4,108,109,112)(H4,110,111,113)(H2,116,117,161)/t52-,53-,62+,63-,64-,65-,66-,67+,68-,69-,70+,71-,72-,73+,74+,75+,82-,83+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119059
(Biotinylated E-76 peptide analogue | CHEMBL410836)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NCc1ccccc1OC(F)(F)F Show InChI InChI=1S/C104H145F3N28O28S2/c1-8-53(6)84-100(161)129-71(45-82(144)145)93(154)120-62(24-16-36-115-102(111)112)87(148)127-69(42-58-47-118-61-23-14-13-22-60(58)61)92(153)126-67(41-56-28-30-59(136)31-29-56)91(152)132-73(96(157)121-65(32-34-77(108)137)88(149)125-68(40-55-19-10-9-11-20-55)95(156)133-83(52(4)5)99(160)123-64(33-35-80(140)141)86(147)119-48-79(110)139)49-164-165-50-74(131-90(151)66(39-51(2)3)124-85(146)54(7)117-46-57-21-12-15-27-76(57)163-104(105,106)107)97(158)128-70(44-81(142)143)94(155)130-72(43-78(109)138)101(162)135-38-18-26-75(135)98(159)122-63(89(150)134-84)25-17-37-116-103(113)114/h9-15,19-23,27-31,47,51-54,62-75,83-84,117-118,136H,8,16-18,24-26,32-46,48-50H2,1-7H3,(H2,108,137)(H2,109,138)(H2,110,139)(H,119,147)(H,120,154)(H,121,157)(H,122,159)(H,123,160)(H,124,146)(H,125,149)(H,126,153)(H,127,148)(H,128,158)(H,129,161)(H,130,155)(H,131,151)(H,132,152)(H,133,156)(H,134,150)(H,140,141)(H,142,143)(H,144,145)(H4,111,112,115)(H4,113,114,116)/t53-,54-,62+,63-,64-,65-,66-,67+,68-,69-,70+,71-,72-,73+,74+,75+,83-,84+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119051
(Biotinylated E-76 peptide analogue | CHEMBL415837)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)c1ccc(CC(C)C)cc1 Show InChI InChI=1S/C109H156N28O28S2/c1-11-57(8)89-106(164)131-77(49-87(146)147)99(157)122-68(24-17-39-117-108(113)114)93(151)129-75(46-64-50-119-67-23-16-15-22-66(64)67)98(156)128-73(45-62-29-33-65(138)34-30-62)97(155)134-79(102(160)123-71(35-37-82(110)139)94(152)127-74(44-60-20-13-12-14-21-60)101(159)135-88(56(6)7)105(163)125-70(36-38-85(142)143)92(150)120-51-84(112)141)52-166-167-53-80(133-96(154)72(43-55(4)5)126-91(149)59(10)121-90(148)58(9)63-31-27-61(28-32-63)42-54(2)3)103(161)130-76(48-86(144)145)100(158)132-78(47-83(111)140)107(165)137-41-19-26-81(137)104(162)124-69(95(153)136-89)25-18-40-118-109(115)116/h12-16,20-23,27-34,50,54-59,68-81,88-89,119,138H,11,17-19,24-26,35-49,51-53H2,1-10H3,(H2,110,139)(H2,111,140)(H2,112,141)(H,120,150)(H,121,148)(H,122,157)(H,123,160)(H,124,162)(H,125,163)(H,126,149)(H,127,152)(H,128,156)(H,129,151)(H,130,161)(H,131,164)(H,132,158)(H,133,154)(H,134,155)(H,135,159)(H,136,153)(H,142,143)(H,144,145)(H,146,147)(H4,113,114,117)(H4,115,116,118)/t57-,58+,59-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,88-,89+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50119093
((S)-2-(2-Chloro-benzoylamino)-3-(2'-dimethylaminom...)Show SMILES CN(C)Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C25H25ClN2O3/c1-28(2)16-19-7-3-4-8-20(19)18-13-11-17(12-14-18)15-23(25(30)31)27-24(29)21-9-5-6-10-22(21)26/h3-14,23H,15-16H2,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50119083
((S)-2-(2-Chloro-benzoylamino)-3-(4-phenethylcarbam...)Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)NCCc2ccccc2)cc1)NC(=O)c1ccccc1Cl Show InChI InChI=1S/C25H23ClN2O5/c26-21-9-5-4-8-20(21)23(29)28-22(24(30)31)16-18-10-12-19(13-11-18)33-25(32)27-15-14-17-6-2-1-3-7-17/h1-13,22H,14-16H2,(H,27,32)(H,28,29)(H,30,31)/t22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119058
(Biotinylated E-76 peptide analogue | CHEMBL410279)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C106H146N28O29S3/c1-8-55(6)87-103(160)127-75(48-85(143)144)96(153)118-66(25-16-38-114-105(110)111)90(147)125-73(45-61-49-116-65-24-15-14-23-64(61)65)95(152)124-71(43-58-28-31-62(135)32-29-58)94(151)130-77(99(156)119-69(34-36-80(107)136)91(148)123-72(42-57-19-10-9-11-20-57)98(155)131-86(54(4)5)102(159)121-68(35-37-83(139)140)89(146)117-50-82(109)138)51-164-165-52-78(129-93(150)70(41-53(2)3)122-88(145)56(7)133-166(162,163)63-33-30-59-21-12-13-22-60(59)44-63)100(157)126-74(47-84(141)142)97(154)128-76(46-81(108)137)104(161)134-40-18-27-79(134)101(158)120-67(92(149)132-87)26-17-39-115-106(112)113/h9-15,19-24,28-33,44,49,53-56,66-79,86-87,116,133,135H,8,16-18,25-27,34-43,45-48,50-52H2,1-7H3,(H2,107,136)(H2,108,137)(H2,109,138)(H,117,146)(H,118,153)(H,119,156)(H,120,158)(H,121,159)(H,122,145)(H,123,148)(H,124,152)(H,125,147)(H,126,157)(H,127,160)(H,128,154)(H,129,150)(H,130,151)(H,131,155)(H,132,149)(H,139,140)(H,141,142)(H,143,144)(H4,110,111,114)(H4,112,113,115)/t55-,56-,66+,67-,68-,69-,70-,71+,72-,73-,74+,75-,76-,77+,78+,79+,86-,87+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa |
Bioorg Med Chem Lett 12: 2883-6 (2002)
BindingDB Entry DOI: 10.7270/Q25H7FMF |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50119085
((S)-2-(2-Chloro-benzoylamino)-3-(4-propylcarbamoyl...)Show SMILES CCCNC(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C20H21ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h3-10,17H,2,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50119089
((S)-2-(2-Chloro-benzoylamino)-3-(4-dimethylcarbamo...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C19H19ClN2O5/c1-22(2)19(26)27-13-9-7-12(8-10-13)11-16(18(24)25)21-17(23)14-5-3-4-6-15(14)20/h3-10,16H,11H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50127214
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237233...)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCN=C(N)N)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)OCCCCCc1ccccc1 |wU:8.9,70.74,16.17,110.114,45.47,128.133,33.34,83.87,59.63,152.158,94.99,wD:29.102,24.146,144.154,121.126,101.105,78.82,1.0,(-17.32,12.85,;-15.69,11.95,;-17.2,11.64,;-17.36,10.11,;-15.95,9.49,;-14.92,10.62,;-13.92,9.46,;-15.02,8.37,;-12.72,8.48,;-13.6,7.24,;-12.92,5.85,;-13.81,4.55,;-11.35,5.71,;-11.37,7.72,;-9.91,7.24,;-10.28,5.75,;-8.38,7.01,;-8.47,5.47,;-7.19,4.62,;-7.26,3.09,;-5.78,5.32,;-6.85,7.05,;-5.31,7.38,;-4.87,5.92,;-3.9,7.95,;-2.57,8.77,;-1.46,9.81,;-.53,11.04,;.17,12.43,;.59,13.9,;.77,15.41,;.64,16.94,;2.17,17.2,;.26,18.42,;1.7,18.94,;2.82,20.06,;2.4,21.54,;3.49,22.66,;5,22.24,;6.12,23.33,;5.42,20.75,;4.33,19.64,;-.39,19.82,;-1.29,21.08,;-.11,22.06,;-2.39,22.15,;-1.41,23.36,;-.18,24.14,;.91,23.08,;2.31,23.77,;2.05,25.26,;3,26.47,;2.45,27.91,;.91,28.13,;-.04,26.93,;.54,25.52,;-3.66,23.01,;-5.08,23.63,;-4.57,25.08,;-6.57,24,;-6.36,25.53,;-4.92,26.07,;-4.66,27.58,;-3.24,28.14,;-3.01,29.68,;-4.22,30.63,;-1.55,30.23,;-8.12,24.09,;-9.66,23.91,;-10.01,25.42,;-11.14,23.47,;-11.72,24.87,;-13.25,25.1,;-13.85,26.52,;-14.27,24.59,;-12.51,22.75,;-13.74,21.81,;-14.78,22.93,;-14.76,20.68,;-16.6,20.35,;-15.57,19.38,;-16.15,17.96,;-17.64,18.36,;-16.43,16.43,;-17.99,16.6,;-18.59,18,;-20.17,18.18,;-20.77,19.55,;-22.31,19.72,;-22.95,21.13,;-23.23,18.48,;-16.46,14.92,;-16.22,13.39,;-17.73,13.02,;-15.99,21.61,;-17.43,20.99,;-15.83,23.12,;-17.06,24.03,;2.12,13.59,;2.61,12.14,;3.14,14.75,;4.65,14.46,;5.17,12.99,;6.68,12.72,;7.19,11.25,;6.16,10.11,;8.67,10.95,;5.68,15.6,;5.19,17.06,;7.19,15.31,;8.21,16.47,;7.7,17.92,;8.72,19.06,;8.23,20.52,;9.25,21.68,;10.76,21.38,;11.28,19.94,;10.23,18.78,;9.74,16.18,;10.23,14.71,;10.74,17.32,;12.27,17.03,;12.76,15.57,;14.3,15.27,;11.74,14.43,;13.3,18.19,;12.79,19.63,;14.81,17.9,;15.83,19.03,;15.32,20.5,;16.34,21.64,;15.83,23.1,;14.34,23.4,;16.85,24.26,;17.34,18.75,;17.85,17.29,;18.34,19.91,;19.87,19.59,;20.89,20.75,;22.4,20.45,;20.38,22.22,;-3.18,6.59,;-3.22,5.06,;-4.57,4.3,;-1.9,4.27,;-.27,4.96,;1.26,4.74,;2.23,5.99,;1.84,3.34,;-1.92,2.73,;-.6,1.94,;.75,2.69,;-.62,.41,;-1.97,-.33,;.7,-.38,;2.21,.02,;2.61,1.49,;3.6,-.64,;3.72,-2.17,;5.11,-2.84,;5.23,-4.38,;6.61,-5.04,;6.74,-6.58,;8.13,-7.25,;9.53,-7.91,;8.79,-5.85,;7.47,-8.64,;8.34,-9.9,;9.87,-9.8,;10.73,-11.07,;12.27,-10.97,;13.13,-12.23,;14.64,-12.11,;15.5,-13.39,;17.03,-13.29,;17.7,-11.9,;16.83,-10.62,;15.31,-10.74,)| Show InChI InChI=1S/C113H165N28O32PS2/c1-8-63(6)94-110(168)135-81(56-92(151)152)103(161)126-72(33-23-45-121-112(117)118)97(155)133-79(53-68-57-123-71-32-20-19-31-70(68)71)102(160)132-77(52-67-37-39-69(142)40-38-67)101(159)138-83(106(164)127-75(41-43-86(114)143)98(156)131-78(51-66-29-15-10-16-30-66)105(163)139-93(62(4)5)109(167)129-74(42-44-90(147)148)96(154)124-58-88(116)145)59-175-176-60-84(137-100(158)76(50-61(2)3)130-95(153)64(7)125-89(146)36-18-12-22-49-173-174(170,171)172-48-21-11-17-28-65-26-13-9-14-27-65)107(165)134-80(55-91(149)150)104(162)136-82(54-87(115)144)111(169)141-47-25-35-85(141)108(166)128-73(99(157)140-94)34-24-46-122-113(119)120/h9-10,13-16,19-20,26-27,29-32,37-40,57,61-64,72-85,93-94,123,142H,8,11-12,17-18,21-25,28,33-36,41-56,58-60H2,1-7H3,(H2,114,143)(H2,115,144)(H2,116,145)(H,124,154)(H,125,146)(H,126,161)(H,127,164)(H,128,166)(H,129,167)(H,130,153)(H,131,156)(H,132,160)(H,133,155)(H,134,165)(H,135,168)(H,136,162)(H,137,158)(H,138,159)(H,139,163)(H,140,157)(H,147,148)(H,149,150)(H,151,152)(H,170,171)(H4,117,118,121)(H4,119,120,122)/t63-,64-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,93-,94-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50119057
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C110H151N29O31S3/c1-8-57(6)91-107(167)132-77(50-89(150)151)100(160)123-68(25-16-40-118-109(114)115)94(154)130-75(47-63-51-120-67-24-15-14-23-66(63)67)99(159)129-73(45-60-28-31-64(140)32-29-60)98(158)135-79(103(163)124-71(34-36-82(111)141)95(155)128-74(44-59-19-10-9-11-20-59)102(162)136-90(56(4)5)106(166)126-70(35-39-87(146)147)93(153)121-52-84(113)143)53-171-172-54-80(134-97(157)72(43-55(2)3)127-92(152)58(7)122-85(144)37-38-86(145)138-173(169,170)65-33-30-61-21-12-13-22-62(61)46-65)104(164)131-76(49-88(148)149)101(161)133-78(48-83(112)142)108(168)139-42-18-27-81(139)105(165)125-69(96(156)137-91)26-17-41-119-110(116)117/h9-15,19-24,28-33,46,51,55-58,68-81,90-91,120,140H,8,16-18,25-27,34-45,47-50,52-54H2,1-7H3,(H2,111,141)(H2,112,142)(H2,113,143)(H,121,153)(H,122,144)(H,123,160)(H,124,163)(H,125,165)(H,126,166)(H,127,152)(H,128,155)(H,129,159)(H,130,154)(H,131,164)(H,132,167)(H,133,161)(H,134,157)(H,135,158)(H,136,162)(H,137,156)(H,138,145)(H,146,147)(H,148,149)(H,150,151)(H4,114,115,118)(H4,116,117,119)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,90-,91+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin |
Bioorg Med Chem Lett 13: 1513-5 (2003)
BindingDB Entry DOI: 10.7270/Q20G3JJC |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50119087
((S)-2-(2-Chloro-benzoylamino)-3-(2'-{[2-(4-hydroxy...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1CNCCc1ccc(O)cc1)NC(=O)c1ccccc1Cl Show InChI InChI=1S/C31H29ClN2O4/c32-28-8-4-3-7-27(28)30(36)34-29(31(37)38)19-22-9-13-23(14-10-22)26-6-2-1-5-24(26)20-33-18-17-21-11-15-25(35)16-12-21/h1-16,29,33,35H,17-20H2,(H,34,36)(H,37,38)/t29-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50119096
((S)-2-(2-Chloro-benzoylamino)-3-[2'-(4-methyl-pipe...)Show SMILES CN1CCN(Cc2ccccc2-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(O)=O)cc2)CC1 Show InChI InChI=1S/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/t26-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50119087
((S)-2-(2-Chloro-benzoylamino)-3-(2'-{[2-(4-hydroxy...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1CNCCc1ccc(O)cc1)NC(=O)c1ccccc1Cl Show InChI InChI=1S/C31H29ClN2O4/c32-28-8-4-3-7-27(28)30(36)34-29(31(37)38)19-22-9-13-23(14-10-22)26-6-2-1-5-24(26)20-33-18-17-21-11-15-25(35)16-12-21/h1-16,29,33,35H,17-20H2,(H,34,36)(H,37,38)/t29-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50116474
(4-(2-{[22-Amino-13-carboxymethyl-19-(3-guanidino-p...)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(N)=O)[C@@H](C)O Show InChI InChI=1S/C36H61N13O15S2/c1-15(2)9-20-32(61)48-23(30(59)42-11-24(52)43-18(28(38)57)6-7-25(53)54)14-66-65-13-17(37)29(58)44-19(5-4-8-41-36(39)40)31(60)47-22(12-50)34(63)45-21(10-26(55)56)33(62)49-27(16(3)51)35(64)46-20/h15-23,27,50-51H,4-14,37H2,1-3H3,(H2,38,57)(H,42,59)(H,43,52)(H,44,58)(H,45,63)(H,46,64)(H,47,60)(H,48,61)(H,49,62)(H,53,54)(H,55,56)(H4,39,40,41)/t16-,17+,18+,19+,20+,21+,22-,23+,27-/m1/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech Inc.
Curated by ChEMBL
| Assay Description
Ability to block the alpha4-beta7 integrin-MAdCAM-1 binding interaction using a protein ELISA format |
J Med Chem 45: 3451-7 (2002)
BindingDB Entry DOI: 10.7270/Q2JM2BB5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50119097
((S)-3-(4-Allylcarbamoyloxy-phenyl)-2-(2-chloro-ben...)Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)NCC=C)cc1)NC(=O)c1ccccc1Cl Show InChI InChI=1S/C20H19ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h2-10,17H,1,11-12H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50119085
((S)-2-(2-Chloro-benzoylamino)-3-(4-propylcarbamoyl...)Show SMILES CCCNC(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C20H21ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h3-10,17H,2,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50119088
((S)-2-(2-Chloro-benzoylamino)-3-(3'-{[2-(4-hydroxy...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1cccc(CNCCc2ccc(O)cc2)c1)NC(=O)c1ccccc1Cl Show InChI InChI=1S/C31H29ClN2O4/c32-28-7-2-1-6-27(28)30(36)34-29(31(37)38)19-22-8-12-24(13-9-22)25-5-3-4-23(18-25)20-33-17-16-21-10-14-26(35)15-11-21/h1-15,18,29,33,35H,16-17,19-20H2,(H,34,36)(H,37,38)/t29-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50119090
((S)-2-(2-Chloro-benzoylamino)-3-[2'-(phenethylamin...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1CNCCc1ccccc1)NC(=O)c1ccccc1Cl Show InChI InChI=1S/C31H29ClN2O3/c32-28-13-7-6-12-27(28)30(35)34-29(31(36)37)20-23-14-16-24(17-15-23)26-11-5-4-10-25(26)21-33-19-18-22-8-2-1-3-9-22/h1-17,29,33H,18-21H2,(H,34,35)(H,36,37)/t29-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50119095
((S)-2-(2-Chloro-benzoylamino)-3-{2'-[(3-methyl-but...)Show SMILES CC(C)CCNCc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C28H31ClN2O3/c1-19(2)15-16-30-18-22-7-3-4-8-23(22)21-13-11-20(12-14-21)17-26(28(33)34)31-27(32)24-9-5-6-10-25(24)29/h3-14,19,26,30H,15-18H2,1-2H3,(H,31,32)(H,33,34)/t26-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50116479
(CHEMBL331024 | [22-Amino-19-benzyl-4-carbamoyl-10-...)Show SMILES CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](NC1=O)C(N)=O)[C@@H](C)O Show InChI InChI=1S/C32H48N8O11S2/c1-15(2)9-19-28(47)39-23(26(34)45)14-53-52-13-18(33)27(46)35-20(10-17-7-5-4-6-8-17)29(48)38-22(12-41)31(50)36-21(11-24(43)44)30(49)40-25(16(3)42)32(51)37-19/h4-8,15-16,18-23,25,41-42H,9-14,33H2,1-3H3,(H2,34,45)(H,35,46)(H,36,50)(H,37,51)(H,38,48)(H,39,47)(H,40,49)(H,43,44)/t16-,18-,19-,20-,21-,22+,23-,25+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech Inc.
Curated by ChEMBL
| Assay Description
Inhibitory concentration affording 50% inhibition of alpha4-beta1 integrin binding to VCAM-1, using ELISA assay. |
J Med Chem 45: 3451-7 (2002)
BindingDB Entry DOI: 10.7270/Q2JM2BB5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50119094
((S)-2-(2-Chloro-benzoylamino)-3-(2'-methoxy-biphen...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C23H20ClNO4/c1-29-21-9-5-3-6-17(21)16-12-10-15(11-13-16)14-20(23(27)28)25-22(26)18-7-2-4-8-19(18)24/h2-13,20H,14H2,1H3,(H,25,26)(H,27,28)/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay |
Bioorg Med Chem Lett 12: 2913-7 (2002)
BindingDB Entry DOI: 10.7270/Q2X34WT2 |
More data for this
Ligand-Target Pair | |
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