BDBM86227 P552

SMILES: CCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O

InChI Key: InChIKey=IQLLIRDUCMRKOK-VQPIQHHSSA-N

Data: 1 KI

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 1 hit for monomerid = 86227   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
GPR103 (Homo sapiens (Human))	BDBM86227 (P552) Show SMILES CCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O |r,wU:43.42,97.97,162.163,89.89,59.62,12.17,106.106,4.4,179.180,134.134,29.29,153.155,wD:21.25,113.113,34.39,168.169,190.192,74.74,8.8,123.123,50.56,143.143,65.67,(15.4,8.93,;15.4,7.34,;14.08,6.6,;12.74,7.37,;14.08,5.02,;12.7,4.28,;11.38,5.02,;11.38,6.6,;10.06,4.28,;8.69,5.02,;7.37,4.28,;7.37,2.69,;6.05,5.02,;6.05,6.6,;7.37,7.34,;7.37,8.93,;6.03,9.7,;8.7,9.7,;4.67,4.28,;3.35,5.02,;3.35,6.6,;1.98,4.28,;1.98,2.69,;.89,1.6,;-.65,1.6,;1.66,.27,;.66,5.02,;-.66,4.28,;-.66,2.69,;-2.03,5.02,;-2.03,6.56,;-3.35,4.28,;-4.73,5.02,;-4.73,6.6,;-6.05,4.28,;-6.05,2.69,;-4.73,1.95,;-4.73,.41,;-6.06,-.36,;-3.39,-.36,;-7.37,5.02,;-8.74,4.28,;-8.74,2.69,;-10.12,5.12,;-10.54,6.66,;-12.12,6.66,;-12.6,5.12,;-11.33,4.28,;-11.33,2.75,;-10.01,1.95,;-12.7,1.95,;-12.7,.41,;-11.22,.02,;-10.82,-1.47,;-11.59,-2.81,;-9.28,-1.47,;-14.02,2.75,;-15.34,2.01,;-15.34,.48,;-16.72,2.75,;-16.72,4.28,;-15.34,5.07,;-18.04,2.01,;-19.36,2.8,;-19.36,4.33,;-20.73,2.06,;-20.73,.48,;-22.05,2.8,;10.06,2.69,;8.73,1.92,;11.4,1.92,;15.4,4.28,;15.4,2.69,;16.77,5.02,;18.09,4.28,;18.09,2.69,;19.43,1.92,;19.43,.38,;18.09,-.39,;16.76,.38,;16.76,1.92,;15.42,-.39,;19.41,5.02,;19.41,6.6,;20.79,4.28,;22.11,5.02,;23.43,4.28,;24.8,5.02,;23.43,2.69,;24.8,1.95,;26.12,2.69,;27.48,1.96,;27.48,.42,;28.81,2.73,;24.8,.37,;26.12,-.37,;23.43,-.37,;23.43,-1.95,;24.8,-2.69,;26.14,-1.94,;27.48,-2.71,;28.81,-1.94,;27.48,-4.25,;22.11,-2.69,;20.79,-1.9,;22.11,-4.28,;20.79,-5.02,;20.79,-6.55,;19.41,-7.34,;22.12,-7.32,;19.41,-4.23,;19.41,-2.69,;18.09,-5.02,;16.77,-4.23,;16.77,-2.69,;15.4,-1.9,;15.4,-5.02,;15.4,-6.55,;14.08,-4.23,;12.7,-5.02,;11.38,-4.23,;11.38,-2.69,;10.06,-5.02,;8.69,-4.23,;8.69,-2.69,;10.06,-1.9,;10.06,-.37,;8.69,.42,;7.37,-.37,;6.05,.42,;7.37,-1.9,;7.37,-5.02,;7.37,-6.55,;6.05,-4.23,;4.67,-5.02,;4.67,-6.55,;6.05,-7.34,;6.05,-8.87,;4.67,-9.67,;7.38,-9.64,;3.35,-4.23,;3.35,-2.69,;1.98,-5.02,;.66,-4.23,;.66,-2.69,;-.67,-1.92,;-.2,-.45,;-1.44,.45,;-2.69,-.45,;-2.21,-1.92,;-.66,-5.02,;-.66,-6.55,;-2.03,-4.23,;-3.35,-5.02,;-3.35,-6.56,;-4.73,-4.23,;-4.73,-2.69,;-6.05,-5.02,;-7.37,-4.23,;-8.74,-5.02,;-8.74,-6.55,;-10.06,-4.23,;-11.38,-5.02,;-11.38,-6.55,;-12.72,-7.32,;-12.76,-4.23,;-12.76,-2.69,;-14.08,-5.02,;-15.45,-4.23,;-15.45,-2.69,;-16.77,-1.9,;-18.09,-2.64,;-19.18,-1.55,;-20.67,-1.15,;-21.76,-2.24,;-21.44,.18,;-16.77,-5.02,;-16.77,-6.55,;-18.09,-4.23,;-19.46,-5.02,;-19.46,-6.55,;-20.8,-7.32,;-22.13,-6.55,;-23.47,-7.32,;-23.47,-8.86,;-22.13,-9.63,;-20.8,-8.86,;-20.79,-4.23,;-20.79,-2.69,;-22.11,-5.02,;-23.48,-4.23,;-23.48,-2.69,;-24.8,-1.9,;-24.8,-.37,;-26.13,.4,;-27.47,-.37,;-28.8,.4,;-27.47,-1.91,;-24.8,-4.97,;-24.8,-6.55,;-26.17,-4.23,;-27.51,-5,;-27.51,-6.54,;-28.84,-7.31,;-30.17,-6.54,;-31.51,-7.31,;-31.51,-8.85,;-30.17,-9.62,;-28.84,-8.85,;-28.84,-4.23,;-30.17,-5,;-28.84,-2.69,)| Show InChI InChI=1S/C131H215N45O35S/c1-15-68(10)102(174-124(208)101(67(8)9)173-115(199)80(37-36-64(2)3)162-119(203)87(52-66(6)7)168-107(191)71(13)155-110(194)81(38-42-94(133)180)164-123(207)93-35-26-50-176(93)127(211)84(40-44-96(135)182)166-121(205)91(61-178)171-105(189)69(11)132)125(209)165-76(31-22-46-146-128(137)138)108(192)151-59-98(184)157-86(51-65(4)5)118(202)163-82(39-43-95(134)181)116(200)175-103(72(14)179)126(210)172-90(60-177)109(193)152-58-97(183)156-77(32-23-47-147-129(139)140)111(195)161-83(41-45-100(186)187)114(198)170-89(55-75-56-145-63-153-75)117(201)154-70(12)106(190)150-57-99(185)158-92(62-212)122(206)160-79(34-25-49-149-131(143)144)113(197)169-88(54-74-29-20-17-21-30-74)120(204)159-78(33-24-48-148-130(141)142)112(196)167-85(104(136)188)53-73-27-18-16-19-28-73/h16-21,27-30,56,63-72,76-93,101-103,177-179,212H,15,22-26,31-55,57-62,132H2,1-14H3,(H2,133,180)(H2,134,181)(H2,135,182)(H2,136,188)(H,145,153)(H,150,190)(H,151,192)(H,152,193)(H,154,201)(H,155,194)(H,156,183)(H,157,184)(H,158,185)(H,159,204)(H,160,206)(H,161,195)(H,162,203)(H,163,202)(H,164,207)(H,165,209)(H,166,205)(H,167,196)(H,168,191)(H,169,197)(H,170,198)(H,171,189)(H,172,210)(H,173,199)(H,174,208)(H,175,200)(H,186,187)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)/t68?,69-,70-,71-,72?,76-,77-,78-,79-,80-,81-,82-,83-,84-,85?,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-,103-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	607	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by PDSP Ki Database									J Biol Chem 278: 27652-7 (2003) Article DOI: 10.1074/jbc.M302945200 BindingDB Entry DOI: 10.7270/Q2ZK5F81
					More data for this Ligand-Target Pair