Reaction Details Report a problem with these data
Target
C-X-C chemokine receptor type 1/2
Ligand
BDBM50214157
Substrate
n/a
Meas. Tech.
ChEMBL_89096 (CHEMBL696550)
Ki
>1000±n/a nM
Citation
  TBA Bioorg Med Chem Lett 6:1869-1874 (1996)   
Target
Name:
C-X-C chemokine receptor type 1/2
Synonyms:
Interleukin-8 receptors, CXCR1/CXCR2
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 89096
Components:
This complex has 2 components.
Component 1
Name:
C-X-C chemokine receptor type 1
Synonyms:
C-X-C chemokine receptor type 1 (CXCR-1) | C-X-C chemokine receptor type 1 (CXCR1) | CMKAR1 | CXCR1 | CXCR1_HUMAN | IL8RA | Interleukin-8 receptor A | Interleukin-8 receptors, CXCR1/CXCR2
Type:
Enzyme
Mol. Mass.:
39803.83
Organism:
Homo sapiens (Human)
Description:
P25024
Residue:
350
Sequence:
MSNITDPQMWDFDDLNFTGMPPADEDYSPCMLETETLNKYVVIIAYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALADLLFALTLPIWAASKVNGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATRTLTQKRHLVKFVCLGCWGLSMNLSLPFFLFRQAYHPNNSSPVCYEVLGNDTAKWRMVLRILPHTFGFIVPLFVMLFCYGFTLRTLFKAHMGQKHRAMRVIFAVVLIFLLCWLPYNLVLLADTLMRTQVIQESCERRNNIGRALDATEILGFLHSCLNPIIYAFIGQNFRHGFLKILAMHGLVSKEFLARHRVTSYTSSSVNVSSNL
  
Component 2
Name:
C-X-C chemokine receptor type 2
Synonyms:
C-X-C chemokine receptor type 2 (CXCR-2) | C-X-C chemokine receptor type 2 (CXCR2) | CD_antigen=CD182 | CDw128b | CXCR-2 | CXCR2 | CXCR2_HUMAN | Chemokine receptor type 2 (CXCR2) | GRO/MGSA receptor | High affinity interleukin-8 receptor B | IL-8 receptor type 2 | IL-8R B | IL8RB | Interleukin-8 receptor B
Type:
Protein
Mol. Mass.:
40767.88
Organism:
Homo sapiens (Human)
Description:
P25025
Residue:
360
Sequence:
MEDFNMESDSFEDFWKGEDLSNYSYSSTLPPFLLDAAPCEPESLEINKYFVVIIYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALADLLFALTLPIWAASKVNGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATRTLTQKRYLVKFICLSIWGLSLLLALPVLLFRRTVYSSNVSPACYEDMGNNTANWRMLLRILPQSFGFIVPLLIMLFCYGFTLRTLFKAHMGQKHRAMRVIFAVVLIFLLCWLPYNLVLLADTLMRTQVIQETCERRNHIDRALDATEILGILHSCLNPLIYAFIGQKFRHGLLKILAIHGLISKDSLPKDSRPSFVGSSSGHTSTTL
  
Inhibitor
Name:
BDBM50214157
Synonyms:
CHEMBL411239
Type:
Small organic molecule
Emp. Form.:
C104H169N29O27S
Mol. Mass.:
2289.698
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(N)=O |wU:78.80,27.27,4.4,90.92,50.50,123.125,102.104,114.116,135.138,64.66,2.2,wD:110.112,82.84,141.144,19.19,31.31,39.39,8.8,73.75,152.155,(-6.35,2.08,;-6.74,3.24,;-5.73,4.39,;-4.51,4.15,;-6.2,5.86,;-5.19,7.01,;-5.67,8.47,;-6.88,8.72,;-4.65,9.62,;-5.14,11.09,;-6.64,11.4,;-7.13,12.86,;-8.64,13.18,;-9.12,14.64,;-10.33,14.89,;-8.3,15.56,;-3.14,9.31,;-2.66,7.85,;-3.48,6.93,;-1.15,7.54,;-.12,8.69,;1.39,8.37,;2.21,9.29,;1.77,7.2,;-.66,6.08,;.85,5.76,;1.66,6.68,;1.33,4.3,;2.84,3.99,;3.32,2.53,;2.51,1.61,;4.84,2.22,;5.86,3.37,;7.37,3.05,;8.4,4.2,;9.61,3.95,;5.32,.75,;6.83,.44,;7.65,1.36,;7.31,-1.02,;8.82,-1.34,;9.31,-2.8,;10.82,-3.11,;11.31,-4.57,;12.81,-4.88,;13.2,-6.06,;13.63,-3.96,;6.29,-2.17,;4.78,-1.86,;4.39,-.68,;3.75,-3.01,;2.24,-2.7,;1.76,-1.23,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.56,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;4.24,-4.47,;5.75,-4.78,;6.56,-3.86,;6.23,-6.24,;5.21,-7.4,;5.7,-8.86,;4.67,-10.01,;5.16,-11.48,;4.34,-12.4,;7.74,-6.56,;8.22,-8.02,;7.41,-8.94,;9.74,-8.33,;10.56,-7.41,;10.22,-9.8,;11.73,-10.11,;12.55,-9.19,;12.22,-11.57,;13.72,-11.88,;14.21,-13.35,;13.39,-14.27,;15.72,-13.66,;16.75,-12.51,;18.26,-12.82,;18.64,-13.99,;19.08,-11.9,;16.21,-15.12,;17.72,-15.44,;18.53,-14.51,;18.2,-16.89,;17.18,-18.05,;17.66,-19.51,;18.87,-19.76,;16.85,-20.43,;19.71,-17.21,;20.19,-18.67,;19.38,-19.59,;21.7,-18.98,;22.19,-20.45,;23.7,-20.76,;24.52,-19.84,;24.18,-22.22,;23.16,-23.38,;23.65,-24.84,;22.83,-25.76,;24.85,-25.09,;25.69,-22.53,;26.18,-24,;25.36,-24.92,;27.69,-24.31,;28.17,-25.77,;29.68,-26.09,;30.5,-25.16,;30.17,-27.55,;29.15,-28.7,;29.63,-30.16,;28.61,-31.32,;27.4,-31.07,;29,-32.49,;31.68,-27.86,;32.16,-29.32,;31.34,-30.24,;33.67,-29.63,;34.16,-31.1,;35.67,-31.41,;36.69,-30.26,;38.2,-30.57,;38.68,-32.03,;39.89,-32.27,;37.66,-33.18,;36.16,-32.87,;34.69,-28.48,;34.21,-27.02,;33,-26.77,;35.23,-25.86,;36.74,-26.17,;37.55,-25.25,;34.74,-24.4,;35.77,-23.25,;36.97,-23.5,;35.28,-21.79,;36.3,-20.63,;35.81,-19.17,;34.61,-18.92,;36.63,-18.25,;33.77,-21.47,;32.95,-22.4,;33.38,-20.31,;28.71,-23.16,;28.33,-21.99,;29.92,-23.41,;11.19,-12.72,;9.99,-12.48,;11.58,-13.89,;.31,3.15,;.7,1.98,;-.9,3.4,;-7.72,6.17,;-8.54,5.25,;-8.1,7.34,)|
Structure:
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