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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50037121   
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
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50111438
PNG
(3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methy...)
Show SMILES COC(=O)N1CCN(C(CC(=O)NCc2ccc3OCOc3c2)C1)c1ccnc(n1)-n1ccnc1
Show InChI InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)
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2.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding against the partially purified human Inducible nitric oxide synthase


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50111438
PNG
(3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methy...)
Show SMILES COC(=O)N1CCN(C(CC(=O)NCc2ccc3OCOc3c2)C1)c1ccnc(n1)-n1ccnc1
Show InChI InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against the partially purified human Inducible nitric oxide synthase


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50111448
PNG
(CHEMBL440473 | N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-...)
Show SMILES Clc1cc(nc(n1)-n1ccnc1)N1CCNCC1CC(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C21H22ClN7O3/c22-18-9-19(27-21(26-18)28-5-3-24-12-28)29-6-4-23-11-15(29)8-20(30)25-10-14-1-2-16-17(7-14)32-13-31-16/h1-3,5,7,9,12,15,23H,4,6,8,10-11,13H2,(H,25,30)
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against the partially purified human Inducible nitric oxide synthase


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of chemotactic protein to CCR5


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (human))
BDBM50078347
PNG
(CHEMBL307890 | [(S)-1-[1-((1R,6S)-6-Carbamoyl-cycl...)
Show SMILES NC(=O)[C@H]1CCC=C[C@H]1NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)OCc1cccc(N)c1
Show InChI InChI=1S/C31H40N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h3,6-8,10-14,17,24-26H,1-2,4-5,9,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A2


(Homo sapiens)
BDBM50111440
PNG
(4-(1-carbamoyl-4-methylpentanamide-2-yl-cyclopropy...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP([O-])([O-])=O)cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)NC1(CC1)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C56H74ClN10O14PS/c1-31(2)24-42(47(58)71)64-54(78)56(21-22-56)67-52(76)39(18-19-46(69)70)61-50(74)45(27-36-29-59-41-28-37(57)16-17-38(36)41)63-49(73)44(26-34-12-14-35(15-13-34)30-82(79,80)81)65-53(77)55(4,5)66-51(75)40(20-23-83-6)62-48(72)43(60-32(3)68)25-33-10-8-7-9-11-33/h7-17,28-29,31,39-40,42-45,59H,18-27,30H2,1-6H3,(H2,58,71)(H,60,68)(H,61,74)(H,62,72)(H,63,73)(H,64,78)(H,65,77)(H,66,75)(H,67,76)(H,69,70)(H2,79,80,81)/p-2/t39-,40-,42-,43-,44-,45-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of p53 binding to Glutathione S-transferase 2 (hdm2-GST)


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 27n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of chemotactic protein to CCR2b


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (human))
BDBM50111441
PNG
(CHEMBL288116 | [1-[1-(6-Carbamoyl-cyclohex-2-enylc...)
Show SMILES NC(=O)C[C@H](NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(cc1)C(C(O)=O)C(O)=O)NC(=O)C(O)=O)C(=O)NCCCc1ccc2ccccc2c1
Show InChI InChI=1S/C38H43N5O11/c39-29(44)21-28(31(45)40-18-6-7-22-10-13-24-8-2-3-9-26(24)19-22)42-37(54)38(16-4-1-5-17-38)43-32(46)27(41-33(47)36(52)53)20-23-11-14-25(15-12-23)30(34(48)49)35(50)51/h2-3,8-15,19,27-28,30H,1,4-7,16-18,20-21H2,(H2,39,44)(H,40,45)(H,41,47)(H,42,54)(H,43,46)(H,48,49)(H,50,51)(H,52,53)/t27-,28-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Growth factor receptor bound protein 2 SH2-domain binding


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity against the C5a receptor


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50111439
PNG
(CHEMBL42853 | {4-[2-Acetylamino-2-(3-carbamoyl-2-c...)
Show SMILES CC(=O)NC(Cc1ccc(c(c1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(cc12)C(N)=O
Show InChI InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25?/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50111443
PNG
(2-(2-Hydroxy-ethylamino)-5-nitro-benzo[de]isoquino...)
Show SMILES OCCNN1C(=O)c2cccc3cc(cc(C1=O)c23)[N+]([O-])=O
Show InChI InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2
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n/an/a 3.72E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of NGF-stimulated Trk A


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
Low affinity neurotrophin receptor p75NTR


(Homo sapiens)
BDBM50111443
PNG
(2-(2-Hydroxy-ethylamino)-5-nitro-benzo[de]isoquino...)
Show SMILES OCCNN1C(=O)c2cccc3cc(cc(C1=O)c23)[N+]([O-])=O
Show InChI InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2
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n/an/a 3.72E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Competitive binding against Nerve growth factor to p75-NGF receptor in PC12 cells


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50111437
PNG
(4-[2-Acetylamino-2-(3-carbamoyl-2-cyclohexylmethox...)
Show SMILES CC(=O)NC(Cc1ccc(C(O)=O)c(C=O)c1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(cc12)C(N)=O
Show InChI InChI=1S/C32H39N3O7/c1-19(37)34-28(14-21-11-12-24(32(40)41)23(13-21)17-36)31(39)35-27-10-6-5-9-22-15-29(26(30(33)38)16-25(22)27)42-18-20-7-3-2-4-8-20/h11-13,15-17,20,27-28H,2-10,14,18H2,1H3,(H2,33,38)(H,34,37)(H,35,39)(H,40,41)/t27-,28?/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of binding to Src SH2 domain


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50111443
PNG
(2-(2-Hydroxy-ethylamino)-5-nitro-benzo[de]isoquino...)
Show SMILES OCCNN1C(=O)c2cccc3cc(cc(C1=O)c23)[N+]([O-])=O
Show InChI InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2
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n/an/a 5.88E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of NGF-stimulated Trk A


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50111444
PNG
(2-{4-[2-[1-(4-Methoxy-benzyl)-4-methyl-2-oxo-1,2-d...)
Show SMILES COc1ccc(Cn2ccc(C)c(NC(=O)[C@H](Cc3ccc(cc3)C(C)(C)C(O)=O)NC(=O)C(C)(C)c3ccc4ccccc4c3)c2=O)cc1
Show InChI InChI=1S/C41H43N3O6/c1-26-21-22-44(25-28-13-19-33(50-6)20-14-28)37(46)35(26)43-36(45)34(23-27-11-16-31(17-12-27)41(4,5)39(48)49)42-38(47)40(2,3)32-18-15-29-9-7-8-10-30(29)24-32/h7-22,24,34H,23,25H2,1-6H3,(H,42,47)(H,43,45)(H,48,49)/t34-/m0/s1
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n/an/an/an/a 1.00E+4n/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of calcium release in Jurkat cells after T-cell receptor cross linking antibody treatment


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50111444
PNG
(2-{4-[2-[1-(4-Methoxy-benzyl)-4-methyl-2-oxo-1,2-d...)
Show SMILES COc1ccc(Cn2ccc(C)c(NC(=O)[C@H](Cc3ccc(cc3)C(C)(C)C(O)=O)NC(=O)C(C)(C)c3ccc4ccccc4c3)c2=O)cc1
Show InChI InChI=1S/C41H43N3O6/c1-26-21-22-44(25-28-13-19-33(50-6)20-14-28)37(46)35(26)43-36(45)34(23-27-11-16-31(17-12-27)41(4,5)39(48)49)42-38(47)40(2,3)32-18-15-29-9-7-8-10-30(29)24-32/h7-22,24,34H,23,25H2,1-6H3,(H,42,47)(H,43,45)(H,48,49)/t34-/m0/s1
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n/an/an/a 1.00E+3n/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for p56 lck kinase


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50111444
PNG
(2-{4-[2-[1-(4-Methoxy-benzyl)-4-methyl-2-oxo-1,2-d...)
Show SMILES COc1ccc(Cn2ccc(C)c(NC(=O)[C@H](Cc3ccc(cc3)C(C)(C)C(O)=O)NC(=O)C(C)(C)c3ccc4ccccc4c3)c2=O)cc1
Show InChI InChI=1S/C41H43N3O6/c1-26-21-22-44(25-28-13-19-33(50-6)20-14-28)37(46)35(26)43-36(45)34(23-27-11-16-31(17-12-27)41(4,5)39(48)49)42-38(47)40(2,3)32-18-15-29-9-7-8-10-30(29)24-32/h7-22,24,34H,23,25H2,1-6H3,(H,42,47)(H,43,45)(H,48,49)/t34-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 1.00E+3n/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck SH2 domain binding to pYEEI


J Med Chem 45: 1543-58 (2002)


Article DOI: 10.1021/jm010468s
BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair