Found 4184 hits with Last Name = 'zhao' and Initial = 'b' 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 |
|---|
Cathepsin K
(Homo sapiens (Human)) | BDBM50098576
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
PubMed
| 0.00480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of Human cathepsin K |
J Med Chem 44: 1380-95 (2001)
BindingDB Entry DOI: 10.7270/Q2QR4WDC |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cathepsin K
(Homo sapiens (Human)) | BDBM19770
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.00990 | -62.2 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605353
(CHEMBL5190717)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@@H](C1CC1)c1cc(C)ccn1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605348
(CHEMBL5183319)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)ccn3)CCc12 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605325
(CHEMBL5199203)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cc(C)ncc3C)C2=O)cc(OC)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50520131
(CHEMBL4588661)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1 Show InChI InChI=1S/C30H31FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16,32H,7-8,17-18H2,1-4H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605352
(CHEMBL5198319)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@H](C1CC1)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605323
(CHEMBL5174357)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3C(F)(F)F)C2=O)cc(OC)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605330
(CHEMBL5201192)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605331
(CHEMBL5190578)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccn(C)c2=N)cc2C(=O)N(Cc3cc(OC)cc(OC)c3)CCc12 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605332
(CHEMBL5195031)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccnc4)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605336
(CHEMBL5202831)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605350
(CHEMBL5177656)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@@H](C)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605349
(CHEMBL5191181)Show SMILES CCc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(CC)nc2C(F)(F)F)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605356
(CHEMBL5170071)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)[C@H](C1CC1)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605343
(CHEMBL5190556)Show SMILES Cc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3cc(C)ccn3)C(=O)c2c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605355
(CHEMBL5170717)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)[C@@H](C1CC1)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605346
(CHEMBL5177738)Show SMILES COc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(C)nc2C(F)(F)F)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605347
(CHEMBL5174178)Show SMILES CCc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3C2=O)-c2cn(C)nc2C(F)(F)F)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605350
(CHEMBL5177656)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@@H](C)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605322
(CHEMBL5169425)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cc(C)cnc3C)C2=O)cc(OC)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605327
(CHEMBL5181314)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2cn(C)nc2C)cc(OC)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605329
(CHEMBL5186072)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2cc(C)nn2C)cc(OC)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605337
(CHEMBL5192283)Show SMILES CCc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3cc(OC)cc(OC)c3)C(=O)c2c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605354
(CHEMBL5179388)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)[C@H](C)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605339
(CHEMBL5171051)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccnc4C4CC4)cc3C2=O)-c2cn(C)nc2C(F)(F)F)cc(OC)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605351
(CHEMBL5180435)Show SMILES CCn1cc(c(n1)C(F)(F)F)-c1cc(Cn2ccnc2C)cc2C(=O)N(CCc12)[C@H](C)c1cc(OC)ccn1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605324
(CHEMBL5182982)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccncc3C)C2=O)cc(OC)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521464
(CHEMBL4469869 | US11596639, Example 78)Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
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| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605318
(CHEMBL5171315)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3OC)C2=O)cc(OC)c1 | PDB
UniProtKB/SwissProt
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| PC cid
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| 0.0330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605319
(CHEMBL5171953)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3O)C2=O)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605320
(CHEMBL5202878)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3C)C2=O)cc(OC)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605342
(CHEMBL5194215)Show SMILES Cc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3cccc(C)n3)C(=O)c2c1 | PDB
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| PC cid
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| 0.0390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM19770
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1 | PDB
MMDB
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| PC cid
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| Article
PubMed
| 0.0400 | -58.8 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM19778
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1 | PDB
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| Article
PubMed
| 0.0410 | -58.7 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50520121
(CHEMBL4441671 | US10844044, Example 1)Show SMILES Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(c1)C(=O)NCc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34) | PDB
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| 0.0440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Frederick National Laboratory for Cancer Research
Curated by ChEMBL
| Assay Description
Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer... |
J Med Chem 63: 656-675 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01608
BindingDB Entry DOI: 10.7270/Q2HD801W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605326
(CHEMBL5206455)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2conc2C)cc(OC)c1 | PDB
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| 0.0460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605321
(CHEMBL5182077)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3OC)C2=O)cc(OC)c1 | PDB
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| 0.0550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
Cathepsin L2
(Homo sapiens (Human)) | BDBM19778
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1 | PDB
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CHEMBL
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PubMed
| 0.0630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605345
(CHEMBL5190202)Show SMILES Cc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3ccnc(C)c3)C(=O)c2c1 | PDB
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| PC cid
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| 0.0640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM19778
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1 | PDB
MMDB
Reactome pathway
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CHEMBL
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| Article
PubMed
| 0.0680 | -57.4 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521465
(CHEMBL4449014 | US11596639, Example 88)Show SMILES C[C@@H]1CN(c2cn(C)c3cc(ccc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(7.6,-25.05,;8.51,-26.3,;10.05,-26.14,;10.96,-27.38,;12.49,-27.38,;13.4,-26.13,;14.86,-26.6,;16.1,-25.69,;14.86,-28.13,;16.01,-29.15,;15.7,-30.65,;14.24,-31.13,;13.09,-30.11,;13.41,-28.61,;16.85,-31.67,;16.54,-33.18,;18.31,-31.18,;10.33,-28.79,;11.23,-30.04,;8.8,-28.95,;7.89,-30.2,;7.88,-31.73,;9.21,-32.52,;9.19,-34.06,;10.52,-34.84,;10.5,-36.38,;11.82,-37.15,;11.81,-38.69,;13.15,-39.47,;10.47,-39.45,;10.46,-40.99,;9.14,-38.67,;7.8,-39.43,;9.16,-37.13,;6.43,-29.72,;5.09,-30.5,;3.76,-29.73,;3.76,-28.19,;2.43,-27.42,;5.09,-27.42,;5.08,-24.52,;3.83,-23.62,;2.37,-24.1,;4.3,-22.15,;5.84,-22.15,;6.74,-20.9,;6.32,-23.61,;7.79,-24.08,;6.43,-28.18,;7.89,-27.7,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-12-13-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-17-25(39(48)49)10-11-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0810 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay |
J Med Chem 62: 3971-3988 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01991
BindingDB Entry DOI: 10.7270/Q2V69P04 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.0890 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af... |
J Med Chem 61: 2410-2421 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01155
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.0890 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af... |
J Med Chem 61: 2410-2421 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01155
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244166
(CHEMBL4067929 | US11596639, Example 80)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cn(C)c2ccc(cc12)C(O)=O |(49.62,-43.13,;48.15,-42.65,;47.67,-41.19,;46.13,-41.2,;45.22,-39.95,;45.66,-42.66,;44.2,-43.14,;46.91,-43.56,;46.92,-45.11,;45.59,-45.88,;44.26,-45.11,;45.59,-47.42,;46.92,-48.2,;48.25,-47.43,;49.73,-47.9,;50.21,-49.37,;51.71,-49.69,;52.19,-51.15,;53.7,-51.47,;54.17,-52.94,;55.67,-53.25,;56.15,-54.71,;57.66,-55.02,;55.12,-55.86,;55.6,-57.33,;53.61,-55.54,;52.58,-56.69,;53.14,-54.08,;50.64,-46.65,;52.2,-46.71,;52.81,-48.12,;53.22,-45.53,;52.93,-44,;51.56,-43.27,;50.14,-43.89,;49.73,-45.39,;48.25,-45.87,;54.7,-45.93,;55.91,-44.96,;57.2,-45.8,;58.64,-45.25,;56.8,-47.29,;57.63,-48.57,;56.94,-49.93,;55.4,-50.02,;54.56,-48.73,;55.26,-47.36,;56.15,-51.34,;57.69,-51.34,;54.95,-52.29,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-11-12-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-15-8-14-45(38(47)37(27)46)32-20-43(5)31-13-10-25(39(48)49)19-29(31)32/h10-13,17-20H,7-9,14-16H2,1-6H3,(H,48,49) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.0890 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL af... |
J Med Chem 61: 2410-2421 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01155
BindingDB Entry DOI: 10.7270/Q2125W3M |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM19775
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.140 | -55.7 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Cathepsin K
(Homo sapiens (Human)) | BDBM19769
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of Human cathepsin K |
J Med Chem 44: 1380-95 (2001)
BindingDB Entry DOI: 10.7270/Q2QR4WDC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cathepsin K
(Homo sapiens (Human)) | BDBM19769
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.160 | -55.3 | n/a | n/a | n/a | n/a | n/a | 5.5 | 22 |
GSK
| Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo... |
J Med Chem 49: 1597-612 (2006)
Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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