Found 2472 hits with Last Name = 'moore' and Initial = 'wj' 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 |
|---|
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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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)) | 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
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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
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 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) |
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) |
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
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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)) | 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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| 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 | |
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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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50319772
((2'-methylbiphenyl-4-yl)((1S,5R)-1,3,3-trimethyl-6...)Show SMILES Cc1ccccc1-c1ccc(cc1)C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 |r| Show InChI InChI=1S/C24H29NO/c1-17-7-5-6-8-21(17)18-9-11-19(12-10-18)22(26)25-16-24(4)14-20(25)13-23(2,3)15-24/h5-12,20H,13-16H2,1-4H3/t20-,24-/m1/s1 | PDB
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| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
Displacement [3H]Arg human recombinant Vasopressin V1a receptor |
Bioorg Med Chem Lett 20: 3742-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.068
BindingDB Entry DOI: 10.7270/Q24F1QW2 |
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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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00195
BindingDB Entry DOI: 10.7270/Q2JQ153M |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50319776
((2,2'-dimethylbiphenyl-4-yl)((1S,5R)-1,3,3-trimeth...)Show SMILES Cc1ccccc1-c1ccc(cc1C)C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 |r| Show InChI InChI=1S/C25H31NO/c1-17-8-6-7-9-21(17)22-11-10-19(12-18(22)2)23(27)26-16-25(5)14-20(26)13-24(3,4)15-25/h6-12,20H,13-16H2,1-5H3/t20-,25-/m1/s1 | PDB
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| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
Displacement [3H]Arg human recombinant Vasopressin V1a receptor |
Bioorg Med Chem Lett 20: 3742-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.068
BindingDB Entry DOI: 10.7270/Q24F1QW2 |
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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| 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 | |
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
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| 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 | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50319799
((4-(1H-indol-3-yl)-3-methoxyphenyl)((1S,5R)-1,3,3-...)Show SMILES COc1cc(ccc1-c1c[nH]c2ccccc12)C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 |r| Show InChI InChI=1S/C26H30N2O2/c1-25(2)12-18-13-26(3,15-25)16-28(18)24(29)17-9-10-20(23(11-17)30-4)21-14-27-22-8-6-5-7-19(21)22/h5-11,14,18,27H,12-13,15-16H2,1-4H3/t18-,26-/m1/s1 | PDB
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
Displacement [3H]Arg human recombinant Vasopressin V1a receptor |
Bioorg Med Chem Lett 20: 3742-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.068
BindingDB Entry DOI: 10.7270/Q24F1QW2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM429076
(US10533010, Example I-174 | US11208415, Example I-...)Show SMILES C[C@@H]1CN(C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12)c1cc(C(O)=O)c2ccn(C)c2c1 |r,wD:1.0,(-1.71,6.23,;-1.32,4.75,;.22,4.91,;1.12,3.66,;.49,2.25,;1.26,.92,;-1.04,2.09,;-1.94,.85,;-1.54,-.64,;-.06,-1.04,;.34,-2.53,;1.83,-2.93,;2.23,-4.41,;3.72,-4.81,;4.11,-6.3,;5.6,-6.7,;3.03,-7.39,;3.42,-8.88,;1.54,-6.99,;.45,-8.08,;1.14,-5.5,;-3.41,1.32,;-4.74,.55,;-6.07,1.32,;-6.07,2.86,;-7.41,3.63,;-4.74,3.63,;-4.74,5.17,;-3.49,6.08,;-2.16,5.31,;-3.97,7.54,;-5.51,7.54,;-6.28,8.88,;-5.99,6.08,;-7.32,5.31,;-3.41,2.86,;-1.94,3.34,;2.66,3.66,;3.43,2.33,;4.97,2.33,;5.74,.99,;4.97,-.34,;7.28,.99,;5.74,3.66,;7.25,3.98,;7.41,5.51,;6,6.14,;5.6,7.63,;4.97,4.99,;3.43,4.99,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-28-29-10-11-31(40)34(33-23(4)42-44(7)24(33)5)36(29)46-22(3)19-45(38(47)37(28)46)25-17-30(39(48)49)27-12-13-43(6)32(27)18-25/h10-13,15-18,22H,8-9,14,19H2,1-7H3,(H,48,49)/t22-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.210 | 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 | |
WD repeat-containing protein 5
(Homo sapiens (Human)) | BDBM50605328
(CHEMBL5199310)Show SMILES COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3C2=O)-c2c(C)nn(C)c2C)cc(OC)c1 |(-7.99,2,;-6.65,1.23,;-6.65,-.31,;-5.32,-1.07,;-5.32,-2.62,;-3.98,-3.39,;-2.65,-2.62,;-2.65,-1.08,;-1.32,-.31,;.02,-1.08,;1.35,-.31,;2.67,-1.08,;2.67,-2.61,;4,-3.38,;5.34,-2.61,;5.5,-1.08,;7,-.76,;7.77,-2.09,;9.31,-2.09,;6.74,-3.24,;7.14,-4.73,;1.35,-3.38,;.02,-2.62,;-1.32,-3.39,;-1.32,-4.93,;1.35,1.23,;2.59,2.13,;4.08,1.73,;2.12,3.6,;.58,3.6,;-.19,4.93,;.1,2.13,;-1.39,1.73,;-6.65,-3.39,;-7.98,-2.62,;-9.31,-3.39,;-9.31,-4.93,;-7.98,-1.08,)| | PDB
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| 0.210 | 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)) | BDBM50605341
(CHEMBL5208340)Show SMILES Cc1nccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2CCN(Cc3ccccn3)C(=O)c2c1 | PDB
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UniChem
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| 0.230 | 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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| PDB
Article
PubMed
| 0.25 | 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 in presence of 1% fetal bovine serum by TR-FR... |
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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| PDB
Article
PubMed
| 0.25 | 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 in presence of 1% fetal bovine serum by TR-FR... |
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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| PDB
Article
PubMed
| 0.25 | 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 in presence of 1% fetal bovine serum by TR-FR... |
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) |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50319774
((3-chloro-2'-methylbiphenyl-4-yl)((1S,5R)-1,3,3-tr...)Show SMILES Cc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(Cl)c1 |r| Show InChI InChI=1S/C24H28ClNO/c1-16-7-5-6-8-19(16)17-9-10-20(21(25)11-17)22(27)26-15-24(4)13-18(26)12-23(2,3)14-24/h5-11,18H,12-15H2,1-4H3/t18-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
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Similars
| Article
PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
Displacement [3H]Arg human recombinant Vasopressin V1a receptor |
Bioorg Med Chem Lett 20: 3742-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.068
BindingDB Entry DOI: 10.7270/Q24F1QW2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50521467
(CHEMBL4525487 | US11596639, Example 63)Show SMILES C[C@@H]1CN(C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12)c1cccc2c(cccc12)C(O)=O |r,wD:1.0,(77,-4.92,;77.91,-6.17,;79.44,-6.01,;80.35,-7.25,;79.72,-8.66,;80.62,-9.91,;78.2,-8.82,;77.29,-10.07,;77.27,-11.6,;78.6,-12.39,;78.59,-13.93,;79.91,-14.71,;79.9,-16.25,;81.22,-17.02,;81.21,-18.56,;82.55,-19.34,;79.86,-19.33,;79.85,-20.87,;78.54,-18.54,;77.2,-19.3,;78.55,-17,;75.82,-9.59,;74.49,-10.37,;73.16,-9.6,;73.16,-8.06,;71.82,-7.29,;74.49,-7.29,;74.48,-4.39,;73.23,-3.49,;71.76,-3.97,;73.7,-2.02,;75.24,-2.02,;76.14,-.77,;75.72,-3.48,;77.19,-3.95,;75.82,-8.05,;77.29,-7.57,;81.89,-7.25,;82.64,-5.92,;84.17,-5.91,;84.96,-7.24,;84.2,-8.56,;84.98,-9.87,;84.23,-11.21,;82.69,-11.23,;81.91,-9.91,;82.66,-8.57,;86.52,-9.85,;87.3,-11.18,;87.27,-8.51,)| Show InChI InChI=1S/C40H38Cl2N4O4/c1-21-18-26(19-22(2)36(21)42)50-17-9-13-29-30-15-16-32(41)35(34-24(4)43-44(6)25(34)5)37(30)46-23(3)20-45(39(47)38(29)46)33-14-8-10-27-28(33)11-7-12-31(27)40(48)49/h7-8,10-12,14-16,18-19,23H,9,13,17,20H2,1-6H3,(H,48,49)/t23-/m1/s1 | PDB
MMDB
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KEGG
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antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.330 | 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 | |
Vasopressin V2 receptor
(Homo sapiens (Human)) | BDBM85095
(CAS_151171 | CONIVAPTAN | NSC_151171 | YM087)Show SMILES Cc1nc-2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc-23)[nH]1 Show InChI InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) | PDB
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| Article
PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
Displacement [3H]Arg human recombinant Vasopressin V2 receptor |
Bioorg Med Chem Lett 20: 3742-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.068
BindingDB Entry DOI: 10.7270/Q24F1QW2 |
More data for this
Ligand-Target Pair | |
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