BindingDB logo
myBDB logout

BDBM50370746 CHEMBL1791381

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)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

InChI Key: InChIKey=UQCBIVMMKZHRCG-SJYXODHQSA-N

Data: 1 IC50  1 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50370746   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Complement C3


(Homo sapiens (Human))		BDBM50370746
PNG
(CHEMBL1791381)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)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:82.94,32.39,101.107,14.14,4.4,67.71,99.104,49.63,wD:41.47,72.83,18.30,8.10,2.2,93.100,(3.07,-12.26,;3.04,-10.78,;1.67,-10.07,;.34,-10.83,;1.64,-8.58,;2.98,-7.82,;4.34,-8.54,;4.38,-10.03,;5.69,-7.77,;5.67,-6.29,;4.29,-5.57,;7.06,-8.48,;8.39,-7.72,;8.37,-6.24,;9.78,-8.44,;11.11,-7.66,;12.47,-8.38,;12.49,-9.86,;13.82,-7.61,;13.78,-6.14,;12.41,-5.42,;10.98,-6.05,;9.87,-4.98,;10.67,-3.67,;10.17,-2.26,;11.19,-1.14,;12.72,-1.43,;13.24,-2.82,;12.21,-3.94,;15.19,-8.31,;16.53,-7.55,;16.5,-6.09,;17.9,-8.28,;17.93,-9.75,;16.58,-10.52,;16.62,-12.01,;17.99,-12.71,;15.27,-12.78,;19.23,-7.51,;20.6,-8.23,;20.62,-9.71,;21.95,-7.47,;21.91,-6,;20.53,-5.28,;19.18,-6.03,;20.51,-3.79,;23.32,-8.17,;24.66,-7.42,;24.63,-5.95,;26.03,-8.13,;26.07,-9.62,;24.72,-10.39,;23.27,-9.82,;22.2,-10.93,;23.06,-12.2,;22.61,-13.63,;23.68,-14.69,;25.21,-14.37,;25.66,-12.94,;24.59,-11.86,;27.37,-7.36,;28.73,-8.08,;28.75,-9.57,;30.07,-7.32,;31.44,-8.02,;32.77,-7.26,;32.74,-5.78,;34.14,-7.98,;34.17,-9.46,;35.47,-7.21,;36.84,-7.93,;36.86,-9.41,;38.18,-7.16,;38.15,-5.7,;36.77,-4.97,;35.35,-5.6,;34.28,-4.52,;35.04,-3.22,;36.57,-3.44,;39.55,-7.86,;40.9,-7.12,;40.87,-5.64,;42.27,-7.83,;42.29,-9.32,;40.96,-10.08,;40.98,-11.56,;39.63,-12.31,;39.68,-13.85,;38.32,-14.58,;41.06,-14.56,;43.6,-7.05,;44.96,-7.77,;44.98,-9.25,;46.31,-7,;46.27,-5.52,;44.9,-4.81,;47.68,-7.7,;49.03,-6.96,;49,-5.47,;50.42,-7.67,;51.73,-6.89,;50.45,-9.16,;51.82,-9.86,;49.09,-9.91,;9.8,-9.92,;8.45,-10.68,;11.17,-10.64,;.3,-7.87,;.25,-6.39,;-1.04,-8.63,;-2.41,-7.91,)|
Show InChI InChI=1S/C70H101N21O18S2/c1-8-34(4)57(69(108)109-7)91-66(105)51(31-111)89-68(107)56(33(2)3)90-64(103)47(23-38-27-78-43-17-12-10-15-41(38)43)85-60(99)45(19-20-52(71)93)84-63(102)49(25-54(95)96)87-62(101)46(22-37-26-77-42-16-11-9-14-40(37)42)82-53(94)29-79-58(97)35(5)81-61(100)48(24-39-28-75-32-80-39)86-59(98)44(18-13-21-76-70(73)74)83-65(104)50(30-110)88-67(106)55(72)36(6)92/h9-12,14-17,26-28,32-36,44-51,55-57,77-78,92,110-111H,8,13,18-25,29-31,72H2,1-7H3,(H2,71,93)(H,75,80)(H,79,97)(H,81,100)(H,82,94)(H,83,104)(H,84,102)(H,85,99)(H,86,98)(H,87,101)(H,88,106)(H,89,107)(H,90,103)(H,91,105)(H,95,96)(H4,73,74,76)/t34-,35-,36+,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 140n/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
Complement C3


(Homo sapiens (Human))		BDBM50370746
PNG
(CHEMBL1791381)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)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:82.94,32.39,101.107,14.14,4.4,67.71,99.104,49.63,wD:41.47,72.83,18.30,8.10,2.2,93.100,(3.07,-12.26,;3.04,-10.78,;1.67,-10.07,;.34,-10.83,;1.64,-8.58,;2.98,-7.82,;4.34,-8.54,;4.38,-10.03,;5.69,-7.77,;5.67,-6.29,;4.29,-5.57,;7.06,-8.48,;8.39,-7.72,;8.37,-6.24,;9.78,-8.44,;11.11,-7.66,;12.47,-8.38,;12.49,-9.86,;13.82,-7.61,;13.78,-6.14,;12.41,-5.42,;10.98,-6.05,;9.87,-4.98,;10.67,-3.67,;10.17,-2.26,;11.19,-1.14,;12.72,-1.43,;13.24,-2.82,;12.21,-3.94,;15.19,-8.31,;16.53,-7.55,;16.5,-6.09,;17.9,-8.28,;17.93,-9.75,;16.58,-10.52,;16.62,-12.01,;17.99,-12.71,;15.27,-12.78,;19.23,-7.51,;20.6,-8.23,;20.62,-9.71,;21.95,-7.47,;21.91,-6,;20.53,-5.28,;19.18,-6.03,;20.51,-3.79,;23.32,-8.17,;24.66,-7.42,;24.63,-5.95,;26.03,-8.13,;26.07,-9.62,;24.72,-10.39,;23.27,-9.82,;22.2,-10.93,;23.06,-12.2,;22.61,-13.63,;23.68,-14.69,;25.21,-14.37,;25.66,-12.94,;24.59,-11.86,;27.37,-7.36,;28.73,-8.08,;28.75,-9.57,;30.07,-7.32,;31.44,-8.02,;32.77,-7.26,;32.74,-5.78,;34.14,-7.98,;34.17,-9.46,;35.47,-7.21,;36.84,-7.93,;36.86,-9.41,;38.18,-7.16,;38.15,-5.7,;36.77,-4.97,;35.35,-5.6,;34.28,-4.52,;35.04,-3.22,;36.57,-3.44,;39.55,-7.86,;40.9,-7.12,;40.87,-5.64,;42.27,-7.83,;42.29,-9.32,;40.96,-10.08,;40.98,-11.56,;39.63,-12.31,;39.68,-13.85,;38.32,-14.58,;41.06,-14.56,;43.6,-7.05,;44.96,-7.77,;44.98,-9.25,;46.31,-7,;46.27,-5.52,;44.9,-4.81,;47.68,-7.7,;49.03,-6.96,;49,-5.47,;50.42,-7.67,;51.73,-6.89,;50.45,-9.16,;51.82,-9.86,;49.09,-9.91,;9.8,-9.92,;8.45,-10.68,;11.17,-10.64,;.3,-7.87,;.25,-6.39,;-1.04,-8.63,;-2.41,-7.91,)|
Show InChI InChI=1S/C70H101N21O18S2/c1-8-34(4)57(69(108)109-7)91-66(105)51(31-111)89-68(107)56(33(2)3)90-64(103)47(23-38-27-78-43-17-12-10-15-41(38)43)85-60(99)45(19-20-52(71)93)84-63(102)49(25-54(95)96)87-62(101)46(22-37-26-77-42-16-11-9-14-40(37)42)82-53(94)29-79-58(97)35(5)81-61(100)48(24-39-28-75-32-80-39)86-59(98)44(18-13-21-76-70(73)74)83-65(104)50(30-110)88-67(106)55(72)36(6)92/h9-12,14-17,26-28,32-36,44-51,55-57,77-78,92,110-111H,8,13,18-25,29-31,72H2,1-7H3,(H2,71,93)(H,75,80)(H,79,97)(H,81,100)(H,82,94)(H,83,104)(H,84,102)(H,85,99)(H,86,98)(H,87,101)(H,88,106)(H,89,107)(H,90,103)(H,91,105)(H,95,96)(H4,73,74,76)/t34-,35-,36+,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of 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