BindingDB logo
myBDB logout

Patent code US10167285

Compile Data Set for Download or QSAR
Found 48 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313763
PNG
(US10167285, Example 8)
Show SMILES CC(C)NCCCN1C(Cc2c3Oc3ccc2I)Nc2cnc(F)nc12
Show InChI InChI=1S/C18H21FIN5O/c1-10(2)21-6-3-7-25-15(23-13-9-22-18(19)24-17(13)25)8-11-12(20)4-5-14-16(11)26-14/h4-5,9-10,15,21,23H,3,6-8H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 45n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313764
PNG
(US10167285, Example 9)
Show SMILES CC(C)NCCCN1C(Nc2cncnc12)Sc1c2Oc2ccc1I
Show InChI InChI=1S/C17H20IN5OS/c1-10(2)20-6-3-7-23-16-12(8-19-9-21-16)22-17(23)25-15-11(18)4-5-13-14(15)24-13/h4-5,8-10,17,20,22H,3,6-7H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 50n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313764
PNG
(US10167285, Example 9)
Show SMILES CC(C)NCCCN1C(Nc2cncnc12)Sc1c2Oc2ccc1I
Show InChI InChI=1S/C17H20IN5OS/c1-10(2)20-6-3-7-23-16-12(8-19-9-21-16)22-17(23)25-15-11(18)4-5-13-14(15)24-13/h4-5,8-10,17,20,22H,3,6-7H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 50n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313763
PNG
(US10167285, Example 8)
Show SMILES CC(C)NCCCN1C(Cc2c3Oc3ccc2I)Nc2cnc(F)nc12
Show InChI InChI=1S/C18H21FIN5O/c1-10(2)21-6-3-7-25-15(23-13-9-22-18(19)24-17(13)25)8-11-12(20)4-5-14-16(11)26-14/h4-5,9-10,15,21,23H,3,6-8H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 80n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313766
PNG
(US10167285, Example 11)
Show SMILES Fc1ncc2NC(Cc3c4Oc4ccc3I)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H14FIN4O/c1-2-3-4-7-23-14(21-12-9-20-17(18)22-16(12)23)8-10-11(19)5-6-13-15(10)24-13/h1,5-6,9,14,21H,3-4,7-8H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 90n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313766
PNG
(US10167285, Example 11)
Show SMILES Fc1ncc2NC(Cc3c4Oc4ccc3I)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H14FIN4O/c1-2-3-4-7-23-14(21-12-9-20-17(18)22-16(12)23)8-10-11(19)5-6-13-15(10)24-13/h1,5-6,9,14,21H,3-4,7-8H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 90n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313765
PNG
(US10167285, Example 10)
Show SMILES Ic1ccc2Oc2c1SC1Nc2cncnc2N1CCCC#C
Show InChI InChI=1S/C16H13IN4OS/c1-2-3-4-7-21-15-11(8-18-9-19-15)20-16(21)23-14-10(17)5-6-12-13(14)22-12/h1,5-6,8-9,16,20H,3-4,7H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 90n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313765
PNG
(US10167285, Example 10)
Show SMILES Ic1ccc2Oc2c1SC1Nc2cncnc2N1CCCC#C
Show InChI InChI=1S/C16H13IN4OS/c1-2-3-4-7-21-15-11(8-18-9-19-15)20-16(21)23-14-10(17)5-6-12-13(14)22-12/h1,5-6,8-9,16,20H,3-4,7H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 100n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313760
PNG
(US10167285, Example 5)
Show SMILES CC(C)NCCCN1C(Nc2cnc(F)nc12)Sc1c2Oc2ccc1Br
Show InChI InChI=1S/C17H19BrFN5OS/c1-9(2)20-6-3-7-24-15-11(8-21-16(19)23-15)22-17(24)26-14-10(18)4-5-12-13(14)25-12/h4-5,8-9,17,20,22H,3,6-7H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 142n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313755
PNG
(US10167285, Example 1)
Show SMILES Brc1ccc2Oc2c1SC1Nc2cncnc2N1CCCC#C
Show InChI InChI=1S/C16H13BrN4OS/c1-2-3-4-7-21-15-11(8-18-9-19-15)20-16(21)23-14-10(17)5-6-12-13(14)22-12/h1,5-6,8-9,16,20H,3-4,7H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 200n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313760
PNG
(US10167285, Example 5)
Show SMILES CC(C)NCCCN1C(Nc2cnc(F)nc12)Sc1c2Oc2ccc1Br
Show InChI InChI=1S/C17H19BrFN5OS/c1-9(2)20-6-3-7-24-15-11(8-21-16(19)23-15)22-17(24)26-14-10(18)4-5-12-13(14)25-12/h4-5,8-9,17,20,22H,3,6-7H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 205n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313761
PNG
(US10167285, Example 6)
Show SMILES Brc1ccc2Oc2c1CC1Nc2cncnc2N1CCCC#C
Show InChI InChI=1S/C17H15BrN4O/c1-2-3-4-7-22-15(21-13-9-19-10-20-17(13)22)8-11-12(18)5-6-14-16(11)23-14/h1,5-6,9-10,15,21H,3-4,7-8H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 210n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313761
PNG
(US10167285, Example 6)
Show SMILES Brc1ccc2Oc2c1CC1Nc2cncnc2N1CCCC#C
Show InChI InChI=1S/C17H15BrN4O/c1-2-3-4-7-22-15(21-13-9-19-10-20-17(13)22)8-11-12(18)5-6-14-16(11)23-14/h1,5-6,9-10,15,21H,3-4,7-8H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 215n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313762
PNG
(US10167285, Example 7)
Show SMILES Fc1ncc2NC(Cc3c4Oc4ccc3Cl)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H14ClFN4O/c1-2-3-4-7-23-14(21-12-9-20-17(19)22-16(12)23)8-10-11(18)5-6-13-15(10)24-13/h1,5-6,9,14,21H,3-4,7-8H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 250n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313756
PNG
(US10167285, Example (2exp))
Show SMILES Cc1ncc2NC(Sc3c(Br)ccc(Cl)c3Cl)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H15BrCl2N4S/c1-3-4-5-8-24-16-13(9-21-10(2)22-16)23-17(24)25-15-11(18)6-7-12(19)14(15)20/h1,6-7,9,17,23H,4-5,8H2,2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 300n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313755
PNG
(US10167285, Example 1)
Show SMILES Brc1ccc2Oc2c1SC1Nc2cncnc2N1CCCC#C
Show InChI InChI=1S/C16H13BrN4OS/c1-2-3-4-7-21-15-11(8-18-9-19-15)20-16(21)23-14-10(17)5-6-12-13(14)22-12/h1,5-6,8-9,16,20H,3-4,7H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 300n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313762
PNG
(US10167285, Example 7)
Show SMILES Fc1ncc2NC(Cc3c4Oc4ccc3Cl)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H14ClFN4O/c1-2-3-4-7-23-14(21-12-9-20-17(19)22-16(12)23)8-10-11(18)5-6-13-15(10)24-13/h1,5-6,9,14,21H,3-4,7-8H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 300n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313756
PNG
(US10167285, Example (2exp))
Show SMILES Cc1ncc2NC(Sc3c(Br)ccc(Cl)c3Cl)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H15BrCl2N4S/c1-3-4-5-8-24-16-13(9-21-10(2)22-16)23-17(24)25-15-11(18)6-7-12(19)14(15)20/h1,6-7,9,17,23H,4-5,8H2,2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 365n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313770
PNG
(US10167285, Comp 2)
Show SMILES COc1cc(Cl)c(SC2Nc3cnc(F)nc3N2CCCC#C)c(OC)c1OC
Show InChI InChI=1S/C19H20ClFN4O3S/c1-5-6-7-8-25-17-12(10-22-18(21)24-17)23-19(25)29-16-11(20)9-13(26-2)14(27-3)15(16)28-4/h1,9-10,19,23H,6-8H2,2-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.30E+3n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313770
PNG
(US10167285, Comp 2)
Show SMILES COc1cc(Cl)c(SC2Nc3cnc(F)nc3N2CCCC#C)c(OC)c1OC
Show InChI InChI=1S/C19H20ClFN4O3S/c1-5-6-7-8-25-17-12(10-22-18(21)24-17)23-19(25)29-16-11(20)9-13(26-2)14(27-3)15(16)28-4/h1,9-10,19,23H,6-8H2,2-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.80E+3n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313758
PNG
(US10167285, Example 3)
Show SMILES COc1ccc(Cl)c(SC2Nc3cncnc3N2CCOC(C)C)c1Cl
Show InChI InChI=1S/C17H20Cl2N4O2S/c1-10(2)25-7-6-23-16-12(8-20-9-21-16)22-17(23)26-15-11(18)4-5-13(24-3)14(15)19/h4-5,8-10,17,22H,6-7H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.61E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313769
PNG
(US10167285, Example 14)
Show SMILES COc1ccc(Cl)c(CC2Nc3cnc(F)nc3N2CCCC#C)c1OC
Show InChI InChI=1S/C19H20ClFN4O2/c1-4-5-6-9-25-16(23-14-11-22-19(21)24-18(14)25)10-12-13(20)7-8-15(26-2)17(12)27-3/h1,7-8,11,16,23H,5-6,9-10H2,2-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.06E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313769
PNG
(US10167285, Example 14)
Show SMILES COc1ccc(Cl)c(CC2Nc3cnc(F)nc3N2CCCC#C)c1OC
Show InChI InChI=1S/C19H20ClFN4O2/c1-4-5-6-9-25-16(23-14-11-22-19(21)24-18(14)25)10-12-13(20)7-8-15(26-2)17(12)27-3/h1,7-8,11,16,23H,5-6,9-10H2,2-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.00E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313759
PNG
(US10167285, Example 4)
Show SMILES Clc1ccc(Br)c(SC2Nc3cncnc3N2)c1Cl
Show InChI InChI=1S/C11H7BrCl2N4S/c12-5-1-2-6(13)8(14)9(5)19-11-17-7-3-15-4-16-10(7)18-11/h1-4,11,17H,(H,15,16,18)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.60E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313759
PNG
(US10167285, Example 4)
Show SMILES Clc1ccc(Br)c(SC2Nc3cncnc3N2)c1Cl
Show InChI InChI=1S/C11H7BrCl2N4S/c12-5-1-2-6(13)8(14)9(5)19-11-17-7-3-15-4-16-10(7)18-11/h1-4,11,17H,(H,15,16,18)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4.78E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313757
PNG
(US10167285, Example 2)
Show SMILES Clc1ccc(Cl)c(SC2Nc3cncnc3N2CCCC#C)c1Cl
Show InChI InChI=1S/C16H13Cl3N4S/c1-2-3-4-7-23-15-12(8-20-9-21-15)22-16(23)24-14-11(18)6-5-10(17)13(14)19/h1,5-6,8-9,16,22H,3-4,7H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4.84E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313768
PNG
(US10167285, Example 13)
Show SMILES COc1ccc(Br)c(SC2Nc3cnc(F)nc3N2CCCC#C)c1OC
Show InChI InChI=1S/C18H18BrFN4O2S/c1-4-5-6-9-24-16-12(10-21-17(20)23-16)22-18(24)27-15-11(19)7-8-13(25-2)14(15)26-3/h1,7-8,10,18,22H,5-6,9H2,2-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>5.00E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313767
PNG
(US10167285, Example 12)
Show SMILES COc1ccc(I)c(CC2Nc3cnc(F)nc3N2CCCC#C)c1OC
Show InChI InChI=1S/C19H20FIN4O2/c1-4-5-6-9-25-16(23-14-11-22-19(20)24-18(14)25)10-12-13(21)7-8-15(26-2)17(12)27-3/h1,7-8,11,16,23H,5-6,9-10H2,2-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>5.00E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313767
PNG
(US10167285, Example 12)
Show SMILES COc1ccc(I)c(CC2Nc3cnc(F)nc3N2CCCC#C)c1OC
Show InChI InChI=1S/C19H20FIN4O2/c1-4-5-6-9-25-16(23-14-11-22-19(20)24-18(14)25)10-12-13(21)7-8-15(26-2)17(12)27-3/h1,7-8,11,16,23H,5-6,9-10H2,2-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>5.00E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313768
PNG
(US10167285, Example 13)
Show SMILES COc1ccc(Br)c(SC2Nc3cnc(F)nc3N2CCCC#C)c1OC
Show InChI InChI=1S/C18H18BrFN4O2S/c1-4-5-6-9-24-16-12(10-21-17(20)23-16)22-18(24)27-15-11(19)7-8-13(25-2)14(15)26-3/h1,7-8,10,18,22H,5-6,9H2,2-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5.50E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313757
PNG
(US10167285, Example 2)
Show SMILES Clc1ccc(Cl)c(SC2Nc3cncnc3N2CCCC#C)c1Cl
Show InChI InChI=1S/C16H13Cl3N4S/c1-2-3-4-7-23-15-12(8-20-9-21-15)22-16(23)24-14-11(18)6-5-10(17)13(14)19/h1,5-6,8-9,16,22H,3-4,7H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5.80E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM313758
PNG
(US10167285, Example 3)
Show SMILES COc1ccc(Cl)c(SC2Nc3cncnc3N2CCOC(C)C)c1Cl
Show InChI InChI=1S/C17H20Cl2N4O2S/c1-10(2)25-7-6-23-16-12(8-20-9-21-16)22-17(23)26-15-11(18)4-5-13(24-3)14(15)19/h4-5,8-10,17,22H,6-7H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5.83E+4n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313756
PNG
(US10167285, Example (2exp))
Show SMILES Cc1ncc2NC(Sc3c(Br)ccc(Cl)c3Cl)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H15BrCl2N4S/c1-3-4-5-8-24-16-13(9-21-10(2)22-16)23-17(24)25-15-11(18)6-7-12(19)14(15)20/h1,6-7,9,17,23H,4-5,8H2,2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 50.8n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313755
PNG
(US10167285, Example 1)
Show SMILES Brc1ccc2Oc2c1SC1Nc2cncnc2N1CCCC#C
Show InChI InChI=1S/C16H13BrN4OS/c1-2-3-4-7-21-15-11(8-18-9-19-15)20-16(21)23-14-10(17)5-6-12-13(14)22-12/h1,5-6,8-9,16,20H,3-4,7H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 30n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313770
PNG
(US10167285, Comp 2)
Show SMILES COc1cc(Cl)c(SC2Nc3cnc(F)nc3N2CCCC#C)c(OC)c1OC
Show InChI InChI=1S/C19H20ClFN4O3S/c1-5-6-7-8-25-17-12(10-22-18(21)24-17)23-19(25)29-16-11(20)9-13(26-2)14(27-3)15(16)28-4/h1,9-10,19,23H,6-8H2,2-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 120n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313761
PNG
(US10167285, Example 6)
Show SMILES Brc1ccc2Oc2c1CC1Nc2cncnc2N1CCCC#C
Show InChI InChI=1S/C17H15BrN4O/c1-2-3-4-7-22-15(21-13-9-19-10-20-17(13)22)8-11-12(18)5-6-14-16(11)23-14/h1,5-6,9-10,15,21H,3-4,7-8H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 56.5n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313768
PNG
(US10167285, Example 13)
Show SMILES COc1ccc(Br)c(SC2Nc3cnc(F)nc3N2CCCC#C)c1OC
Show InChI InChI=1S/C18H18BrFN4O2S/c1-4-5-6-9-24-16-12(10-21-17(20)23-16)22-18(24)27-15-11(19)7-8-13(25-2)14(15)26-3/h1,7-8,10,18,22H,5-6,9H2,2-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>1.50E+4n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313762
PNG
(US10167285, Example 7)
Show SMILES Fc1ncc2NC(Cc3c4Oc4ccc3Cl)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H14ClFN4O/c1-2-3-4-7-23-14(21-12-9-20-17(19)22-16(12)23)8-10-11(18)5-6-13-15(10)24-13/h1,5-6,9,14,21H,3-4,7-8H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 77.2n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313763
PNG
(US10167285, Example 8)
Show SMILES CC(C)NCCCN1C(Cc2c3Oc3ccc2I)Nc2cnc(F)nc12
Show InChI InChI=1S/C18H21FIN5O/c1-10(2)21-6-3-7-25-15(23-13-9-22-18(19)24-17(13)25)8-11-12(20)4-5-14-16(11)26-14/h4-5,9-10,15,21,23H,3,6-8H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 50.4n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313760
PNG
(US10167285, Example 5)
Show SMILES CC(C)NCCCN1C(Nc2cnc(F)nc12)Sc1c2Oc2ccc1Br
Show InChI InChI=1S/C17H19BrFN5OS/c1-9(2)20-6-3-7-24-15-11(8-21-16(19)23-15)22-17(24)26-14-10(18)4-5-12-13(14)25-12/h4-5,8-9,17,20,22H,3,6-7H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 38.8n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313767
PNG
(US10167285, Example 12)
Show SMILES COc1ccc(I)c(CC2Nc3cnc(F)nc3N2CCCC#C)c1OC
Show InChI InChI=1S/C19H20FIN4O2/c1-4-5-6-9-25-16(23-14-11-22-19(20)24-18(14)25)10-12-13(21)7-8-15(26-2)17(12)27-3/h1,7-8,11,16,23H,5-6,9-10H2,2-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>1.50E+4n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313759
PNG
(US10167285, Example 4)
Show SMILES Clc1ccc(Br)c(SC2Nc3cncnc3N2)c1Cl
Show InChI InChI=1S/C11H7BrCl2N4S/c12-5-1-2-6(13)8(14)9(5)19-11-17-7-3-15-4-16-10(7)18-11/h1-4,11,17H,(H,15,16,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.54E+4n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313769
PNG
(US10167285, Example 14)
Show SMILES COc1ccc(Cl)c(CC2Nc3cnc(F)nc3N2CCCC#C)c1OC
Show InChI InChI=1S/C19H20ClFN4O2/c1-4-5-6-9-25-16(23-14-11-22-19(21)24-18(14)25)10-12-13(20)7-8-15(26-2)17(12)27-3/h1,7-8,11,16,23H,5-6,9-10H2,2-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 4.60E+3n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313766
PNG
(US10167285, Example 11)
Show SMILES Fc1ncc2NC(Cc3c4Oc4ccc3I)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H14FIN4O/c1-2-3-4-7-23-14(21-12-9-20-17(18)22-16(12)23)8-10-11(19)5-6-13-15(10)24-13/h1,5-6,9,14,21H,3-4,7-8H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 22.3n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313757
PNG
(US10167285, Example 2)
Show SMILES Clc1ccc(Cl)c(SC2Nc3cncnc3N2CCCC#C)c1Cl
Show InChI InChI=1S/C16H13Cl3N4S/c1-2-3-4-7-23-15-12(8-20-9-21-15)22-16(23)24-14-11(18)6-5-10(17)13(14)19/h1,5-6,8-9,16,22H,3-4,7H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 8.50E+3n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313764
PNG
(US10167285, Example 9)
Show SMILES CC(C)NCCCN1C(Nc2cncnc12)Sc1c2Oc2ccc1I
Show InChI InChI=1S/C17H20IN5OS/c1-10(2)20-6-3-7-23-16-12(8-19-9-21-16)22-17(23)25-15-11(18)4-5-13-14(15)24-13/h4-5,8-10,17,20,22H,3,6-7H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 16.1n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313765
PNG
(US10167285, Example 10)
Show SMILES Ic1ccc2Oc2c1SC1Nc2cncnc2N1CCCC#C
Show InChI InChI=1S/C16H13IN4OS/c1-2-3-4-7-21-15-11(8-18-9-19-15)20-16(21)23-14-10(17)5-6-12-13(14)22-12/h1,5-6,8-9,16,20H,3-4,7H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 10n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM313758
PNG
(US10167285, Example 3)
Show SMILES COc1ccc(Cl)c(SC2Nc3cncnc3N2CCOC(C)C)c1Cl
Show InChI InChI=1S/C17H20Cl2N4O2S/c1-10(2)25-7-6-23-16-12(8-20-9-21-16)22-17(23)26-15-11(18)4-5-13(24-3)14(15)19/h4-5,8-10,17,22H,6-7H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 5.00E+3n/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10167285 (2019)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%