Found 150 hits with Last Name = 'bancet' and Initial = 'a' 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 |
|---|
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50162774
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| Purchase
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BCL2 (unknown origin) by TR-FRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Caspase-3
(Homo sapiens (Human)) | BDBM50546262
(CHEMBL4751195)Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)CNc1ccc2oc(nc2c1)-c1ccc(cc1)N(C)C |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of caspase-3 (unknown origin) using Ac-DEVD-AMCA as substrate incubated for 5 mins by Dixon plot analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
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MCE
MMDB
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| Article
PubMed
| <0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BCL2 (unknown origin) by TR-FRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM13954
(3-({5-[(2S)-3-{4-[(2-carboxyphenyl)amidoformic aci...)Show SMILES CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(O)=O |r| Show InChI InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate measured every 30 secs for 15 mins by Michaelis-Menten plot analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Caspase-3
(Homo sapiens (Human)) | BDBM50546260
(CHEMBL4782926)Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)C=O |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of caspase-3 (unknown origin) using Ac-DEVD-AMCA as substrate incubated for 5 mins by Dixon plot analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50462575
(CHEMBL4238121)Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 |r| Show InChI InChI=1S/C27H31N5O5S/c28-26(29)23-13-11-20(12-14-23)15-30-25(33)16-31-27(34)24(18-37-17-21-7-3-1-4-8-21)32-38(35,36)19-22-9-5-2-6-10-22/h1-14,24,32H,15-19H2,(H3,28,29)(H,30,33)(H,31,34)/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human factor 10a using Boc-Leu-Gly-Arg-AMC as fluorogenic substrate measured after 10 mins by spectrofluorimetry |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Caspase-3
(Homo sapiens (Human)) | BDBM220
(5-{[(4-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl...)Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1)C=O |r| Show InChI InChI=1S/C19H18N2O9S/c22-10-13(7-17(24)25)21-18(26)12-3-1-11(2-4-12)9-20-31(29,30)14-5-6-16(23)15(8-14)19(27)28/h1-6,8,10,13,20,23H,7,9H2,(H,21,26)(H,24,25)(H,27,28)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human caspase 3 using Ac-Asp-Glu-Val-Asp-AFC as substrate preincubated for 30 mins followed by substrate addition and measu... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50546250
(CHEMBL4754689)Show SMILES Cc1cc(CNS(=O)(=O)c2ccc(N\C=C3/CCOC3=O)cc2)nc(N)n1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of biotin-labelled geldanamycin from human HSP90 (D9 to E236 residues) incubated for 3 hrs by FRET assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50546251
(CHEMBL4783360) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human HSP90 (D9 to E236 residues) by fluorescence spectroscopy |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM13990
(5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbony...)Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1ccc(F)c(c1)-c1cc(no1)C(O)=O Show InChI InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate measured every 30 secs for 15 mins by Michaelis-Menten plot analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Caspase-3
(Homo sapiens (Human)) | BDBM50546261
(CHEMBL234378) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.20E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of caspase-3 (unknown origin) using Ac-DEVD-AMCA as substrate incubated for 5 mins by Dixon plot analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50232690
(4-Aminomethyl-Benzamidine | CHEMBL187301)Show InChI InChI=1S/C8H11N3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H3,10,11) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 6.80E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human factor 10a using Boc-Leu-Gly-Arg-AMC as fluorogenic substrate measured after 10 mins by spectrofluorimetry |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50514418
(CHEMBL4572188)Show SMILES OC(=O)CNC(=O)[C@@H](COCc1ccccc1)NS(=O)(=O)Cc1ccccc1 |r| Show InChI InChI=1S/C19H22N2O6S/c22-18(23)11-20-19(24)17(13-27-12-15-7-3-1-4-8-15)21-28(25,26)14-16-9-5-2-6-10-16/h1-10,17,21H,11-14H2,(H,20,24)(H,22,23)/t17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.50E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human factor 10a using Boc-Leu-Gly-Arg-AMC as fluorogenic substrate measured after 10 mins by spectrofluorimetry |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Rattus norvegicus (rat)) | BDBM9047
(Bis-THA inhibitor 5 | CHEMBL73800 | Hexylene-Linke...)Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C32H38N4/c1(11-21-33-31-23-13-3-7-17-27(23)35-28-18-8-4-14-24(28)31)2-12-22-34-32-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)32/h3,5,7,9,13,15,17,19H,1-2,4,6,8,10-12,14,16,18,20-22H2,(H,33,35)(H,34,36) | PDB
MMDB
KEGG
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CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of rat brain Acetylcholinesterase using acetylthiocholine as substrate in presence of BChE inhibitor ethopropazine |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Glycylpeptide N-tetradecanoyltransferase 1
(Homo sapiens (Human)) | BDBM50520331
(CHEMBL4445137)Show SMILES CN(C)Cc1nn(C)c2ccc(cc12)-c1ccc(F)c(F)c1OCCc1c(C)nn(C)c1C Show InChI InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human NMT1 by fluorescence method |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616483
(US20230278983, Code AB1455)Show SMILES COc1cccc(CO)c1-c1ccc(cc1C)S(=O)(=O)NCCN1CCC(Cn2cc(nn2)-c2c([nH]c3ccc(F)cc23)C(C)=O)CC1 |(-8.41,5.78,;-7.01,6.41,;-6.85,7.94,;-8.09,8.85,;-7.93,10.38,;-6.52,11,;-5.28,10.1,;-3.87,10.72,;-2.62,9.82,;-5.44,8.57,;-4.19,7.66,;-2.79,8.29,;-1.54,7.38,;-1.7,5.85,;-3.11,5.22,;-4.35,6.13,;-5.76,5.5,;-.46,4.95,;.45,6.19,;-1.36,3.7,;.79,4.04,;.63,2.51,;1.88,1.6,;1.71,.07,;.31,-.55,;.15,-2.09,;1.39,-2.99,;1.23,-4.52,;2.48,-5.43,;2.48,-6.97,;3.94,-7.44,;4.85,-6.2,;3.94,-4.95,;4.42,-8.91,;3.51,-10.15,;4.42,-11.4,;5.88,-10.92,;7.22,-11.69,;8.55,-10.92,;8.55,-9.38,;9.88,-8.61,;7.22,-8.61,;5.88,-9.38,;1.97,-10.15,;1.2,-8.82,;1.2,-11.49,;2.8,-2.36,;2.96,-.83,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616482
(US20230278983, Code AB1454)Show SMILES COc1cccc(CO)c1-c1ccc(cc1F)S(=O)(=O)NCCN1CCC(Cn2cc(nn2)-c2c([nH]c3ccc(F)cc23)C(C)=O)CC1 |(-8.41,5.78,;-7.01,6.41,;-6.85,7.94,;-8.09,8.85,;-7.93,10.38,;-6.52,11,;-5.28,10.1,;-3.87,10.72,;-2.62,9.82,;-5.44,8.57,;-4.19,7.66,;-2.79,8.29,;-1.54,7.38,;-1.7,5.85,;-3.11,5.22,;-4.35,6.13,;-5.76,5.5,;-.46,4.95,;.45,6.19,;-1.36,3.7,;.79,4.04,;.63,2.51,;1.88,1.6,;1.71,.07,;.31,-.55,;.15,-2.09,;1.39,-2.99,;1.23,-4.52,;2.48,-5.43,;2.48,-6.97,;3.94,-7.44,;4.85,-6.2,;3.94,-4.95,;4.42,-8.91,;3.51,-10.15,;4.42,-11.4,;5.88,-10.92,;7.22,-11.69,;8.55,-10.92,;8.55,-9.38,;9.88,-8.61,;7.22,-8.61,;5.88,-9.38,;1.97,-10.15,;1.2,-8.82,;1.2,-11.49,;2.8,-2.36,;2.96,-.83,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Stromelysin-1
(Homo sapiens (Human)) | BDBM50149219
(3-(3'-Cyanomethyl-biphenyl-4-yloxy)-N-hydroxy-prop...)Show InChI InChI=1S/C17H16N2O3/c18-10-8-13-2-1-3-15(12-13)14-4-6-16(7-5-14)22-11-9-17(20)19-21/h1-7,12,21H,8-9,11H2,(H,19,20) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of MMP3 (unknown origin) using Ac-Pro-Leu-Gly-[2-mercapto-4-methyl-pentanoyl]-Leu-Gly-OEt as substrate incubated for 30 mins |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616454
(US20230278983, Code AB1206)Show SMILES COc1cccc(CO)c1-c1ccc(cc1)S(=O)(=O)NCCN1CCC(Cn2cc(nn2)-c2c([nH]c3ccc(F)cc23)C(=O)OCC(C)C)CC1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616473
(US20230278983, Code AB1381)Show SMILES CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3c(O)cccc3F)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616446
(US20230278983, Code AB1073)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3cccnc3N3CCCC3)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Chitinase B
(Serratia marcescens) | BDBM50462584
(CHEMBL4245260)Show SMILES CNC(=O)NC(=N)NCCC[C@H](NC(=O)Cn1nncc1CO\N=C\c1ccnc2ccccc12)C(=O)N(Cc1ccccc1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1 | PDB
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| PDB
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| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Serratia marcescens chitinase B |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616474
(US20230278983, Code AB1394)Show SMILES CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3ccccc3C(F)(F)F)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616451
(US20230278983, Code AB1133)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3cccnc3Cl)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50504620
(GW280670X)Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(Cl)cc23)cc1 Show InChI InChI=1S/C14H11ClN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,18H,(H2,16,21,22)(H,17,19,20) | PDB
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Reactome pathway
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| Article
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of CDK2/Cyclin A (unknown origin) using histone H1 as substrate by scintillation counting method |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616466
(US20230278983, Code AB1303)Show SMILES COCc1ccccc1-c1ccc(cc1)S(=O)(=O)NCCN1CCC(Cn2cc(nn2)-c2c([nH]c3ccc(F)cc23)C(=O)OCC(C)C)CC1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616423
(US20230278983, Code AB668)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616455
(US20230278983, Code AB1208)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3c(F)cccc3F)CC2)nn1 | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616481
(US20230278983, Code AB1451)Show SMILES CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3c(F)cccc3C(F)(F)F)CC2)nn1 | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616476
(US20230278983, Code AB1402)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3c(O)cccc3C(F)(F)F)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616449
(US20230278983, Code AB1076)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3ccccc3C#N)CC2)nn1 | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616452
(US20230278983, Code AB1135)Show SMILES CC(C)Cc1ccc(cc1)S(=O)(=O)NCCN1CCC(Cn2cc(nn2)-c2c([nH]c3ccc(F)cc23)C(C)=O)CC1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616463
(US20230278983, Code AB1287)Show SMILES COc1cccc(CO)c1-c1ccc(cc1)S(=O)(=O)NCCN1CCC(Cn2cc(nn2)-c2c([nH]c3ccc(F)cc23)C(C)=O)CC1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616437
(US20230278983, Code AB935 | isobutyl 5-fluoro-3-(1...)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)Cc3ccc(cc3)C(F)(F)F)CC2)nn1 | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616480
(US20230278983, Code AB1450)Show SMILES CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3ccccc3O)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616450
(US20230278983, Code AB1130)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3c(C)noc3C)CC2)nn1 | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616477
(US20230278983, Code AB1415)Show SMILES CCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3c(O)cccc3F)CC2)nn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616436
(US20230278983, Code AB934)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)C(C)(C)C)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Endothiapepsin
(Cryphonectria parasitica) | BDBM50546276
(CHEMBL4743297)Show SMILES NC(Cc1c[nH]c2ccccc12)C(=O)N\N=C\c1cccc(\C=N\NC(=O)C(N)Cc2c[nH]c3ccccc23)c1 | PDB
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| Article
PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Endothia parasitica endothiapepsin using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate by fluorescence method |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616440
(US20230278983, Code AB1030)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)Cc3ccc(Br)cc3)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616432
(US20230278983, Code AB929)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)N3CCC(CC3)c3ccccc3)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616435
(US20230278983, Code AB933)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50546256
(CHEMBL4793660)Show SMILES CCn1c2ccccc2c2cc(\C=N\OCCO\N=C\c3ccc(O)c(O)c3)ccc12 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-Src (unknown origin) using biotin-KVEKIGEGTYGVVYK as substrate by ELISA |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616444
(US20230278983, Code AB1071)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3ccoc3)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616447
(US20230278983, Code AB1074)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)C3=CCOCC3)CC2)nn1 |t:40| | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616456
(US20230278983, Code AB1209)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3ccccc3N(C)C)CC2)nn1 | PDB
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| | n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616429
(US20230278983, Code AB914)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)C3CCCCC3)CC2)nn1 | PDB
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| | n/a | n/a | 71 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616434
(US20230278983, Code AB932)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc4CCCc4c3)CC2)nn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616464
(US20230278983, Code AB1288)Show SMILES CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3c(F)cccc3F)CC2)nn1 | PDB
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| | n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
More data for this
Ligand-Target Pair | |
Casein kinase II subunit alpha
(Homo sapiens (Human)) | BDBM616448
(US20230278983, Code AB1075)Show SMILES CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(cc3)-c3ccccc3CN3CCOCC3)CC2)nn1 | PDB
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UniChem
| | n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2WH2V4R |
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