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Compile Data Set for Download or QSAR

Found 1 hit of kd for monomerid = 50191376   
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
Complement C3


(Homo sapiens (Human))
BDBM50191376
PNG
(Ac-ICV(2Nal)QDWGAHRCT-NH2 | CHEMBL434556)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC |wU:68.72,100.105,50.64,83.95,33.40,14.14,102.108,4.4,wD:2.2,94.101,42.48,73.84,18.31,8.10,(-5.9,-45.33,;-5.92,-43.79,;-7.26,-43.03,;-8.58,-43.81,;-7.27,-41.49,;-5.94,-40.71,;-4.6,-41.46,;-4.59,-43.01,;-3.27,-40.68,;-3.28,-39.14,;-4.63,-38.38,;-1.93,-41.44,;-.6,-40.66,;-.62,-39.12,;.74,-41.41,;2.06,-40.63,;3.41,-41.38,;3.42,-42.93,;4.74,-40.6,;4.73,-39.06,;3.39,-38.3,;2.07,-39.09,;.73,-38.34,;.71,-36.79,;-.63,-36.03,;-.64,-34.5,;.69,-33.71,;2.03,-34.48,;2.04,-36.01,;3.38,-36.76,;6.08,-41.36,;7.41,-40.58,;7.4,-39.03,;8.75,-41.34,;8.76,-42.88,;7.44,-43.66,;7.45,-45.2,;8.79,-45.95,;6.12,-45.99,;10.07,-40.54,;11.41,-41.31,;11.42,-42.86,;12.74,-40.52,;12.73,-38.99,;11.38,-38.23,;10.05,-39,;11.37,-36.69,;14.09,-41.28,;15.42,-40.51,;15.41,-38.97,;16.76,-41.26,;16.77,-42.81,;15.45,-43.59,;14.03,-42.98,;13.02,-44.14,;13.8,-45.46,;13.33,-46.94,;14.38,-48.07,;15.89,-47.74,;16.35,-46.27,;15.31,-45.13,;18.08,-40.48,;19.41,-41.25,;19.43,-42.79,;20.75,-40.47,;22.1,-41.21,;23.43,-40.44,;23.42,-38.9,;24.77,-41.19,;24.79,-42.74,;26.1,-40.41,;27.44,-41.17,;27.45,-42.71,;28.77,-40.38,;28.76,-38.84,;27.41,-38.08,;26.01,-38.73,;24.97,-37.59,;25.72,-36.25,;27.24,-36.55,;30.12,-41.13,;31.45,-40.36,;31.43,-38.81,;32.79,-41.11,;32.8,-42.66,;31.48,-43.44,;31.49,-44.98,;30.16,-45.76,;30.17,-47.3,;31.52,-48.06,;28.86,-48.06,;34.11,-40.32,;35.44,-41.09,;35.46,-42.64,;36.78,-40.31,;36.76,-38.77,;35.42,-38.01,;38.13,-41.05,;39.46,-40.28,;39.45,-38.73,;40.8,-41.03,;42.16,-40.22,;40.82,-42.57,;42.16,-43.33,;39.49,-43.35,;.75,-42.96,;-.57,-43.74,;2.09,-43.72,;-8.61,-40.73,;-8.62,-39.19,;-9.93,-41.51,;-11.28,-40.76,)|
Show InChI InChI=1S/C72H102N20O18S2/c1-8-36(4)59(71(109)110-7)92-68(106)53(33-112)90-70(108)58(35(2)3)91-66(104)48(25-39-19-20-40-14-9-10-15-41(40)24-39)86-62(100)47(21-22-54(73)94)85-65(103)51(28-56(96)97)88-64(102)49(26-42-29-79-45-17-12-11-16-44(42)45)83-55(95)31-80-60(98)37(5)82-63(101)50(27-43-30-77-34-81-43)87-61(99)46(18-13-23-78-72(75)76)84-67(105)52(32-111)89-69(107)57(74)38(6)93/h9-12,14-17,19-20,24,29-30,34-38,46-53,57-59,79,93,111-112H,8,13,18,21-23,25-28,31-33,74H2,1-7H3,(H2,73,94)(H,77,81)(H,80,98)(H,82,101)(H,83,95)(H,84,105)(H,85,103)(H,86,100)(H,87,99)(H,88,102)(H,89,107)(H,90,108)(H,91,104)(H,92,106)(H,96,97)(H4,75,76,78)/t36-,37-,38+,46-,47-,48-,49-,50-,51-,52-,53-,57-,58-,59-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 110n/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to complement C3


J Med Chem 49: 4616-22 (2006)


Article DOI: 10.1021/jm0603419
BindingDB Entry DOI: 10.7270/Q2WQ04MN
More data for this
Ligand-Target Pair