BDBM50323720 CHEMBL1213113

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]2[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@@H]4[C@@H](CS([O-])(=O)=O)O[C@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@H]6[C@H](COS([O-])(=O)=O)O[C@@H](OC)[C@@H](OS([O-])(=O)=O)[C@H]6OS([O-])(=O)=O)O[C@H]5C([O-])=O)[C@H](CS([O-])(=O)=O)[C@H]4CS([O-])(=O)=O)O[C@]3(CC)C([O-])=O)O[C@@H](COS([O-])(=O)=O)[C@H](OC)[C@H]2OC)C1=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=WMQAVBXOPYQJTL-KMEHLFNFSA-E

Data: 1 IC50

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 = 50323720   

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
Coagulation factor X (Bos taurus)	BDBM50323720 (CHEMBL1213113) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]2[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@@H]4[C@@H](CS([O-])(=O)=O)O[C@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@H]6[C@H](COS([O-])(=O)=O)O[C@@H](OC)[C@@H](OS([O-])(=O)=O)[C@H]6OS([O-])(=O)=O)O[C@H]5C([O-])=O)[C@H](CS([O-])(=O)=O)[C@H]4CS([O-])(=O)=O)O[C@]3(CC)C([O-])=O)O[C@@H](COS([O-])(=O)=O)[C@H](OC)[C@H]2OC)C1=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C315H499N53O142S8/c1-32-179(20)253(304(434)341-208(66-76-251(396)397)276(406)336-207(65-75-250(394)395)281(411)361-228(161-370)299(429)340-202(60-70-239(319)379)277(407)355-223(151-240(320)380)292(422)337-201(59-69-238(318)378)274(404)332-199(57-67-236(316)376)272(402)334-205(63-73-248(390)391)279(409)344-212(139-173(8)9)287(417)356-224(152-241(321)381)293(423)339-203(61-71-246(386)387)275(405)333-200(58-68-237(317)377)273(403)335-204(62-72-247(388)389)278(408)343-211(138-172(6)7)284(414)346-210(137-171(4)5)283(413)338-206(64-74-249(392)393)280(410)345-213(140-174(10)11)288(418)358-226(154-252(398)399)295(425)347-214(141-175(12)13)285(415)352-219(147-186-156-326-196-50-41-38-47-191(186)196)282(412)330-181(22)271(401)360-227(160-369)300(430)348-215(142-176(14)15)286(416)353-221(149-188-158-328-198-52-43-40-49-193(188)198)290(420)357-225(153-242(322)382)294(424)354-220(148-187-157-327-197-51-42-39-48-192(187)197)289(419)342-209(270(323)400)145-184-45-36-35-37-46-184)365-296(426)216(143-177(16)17)349-301(431)229(162-371)362-291(421)222(150-189-159-324-170-329-189)359-305(435)254(180(21)33-2)366-297(427)217(144-178(18)19)350-302(432)230(163-372)363-306(436)255(182(23)373)367-298(428)218(146-185-53-55-190(375)56-54-185)351-303(433)231(331-183(24)374)166-511-235-155-245(385)368(307(235)437)80-77-243(383)325-79-84-473-88-92-477-96-100-481-104-108-485-112-116-489-120-124-492-126-128-494-130-132-496-134-136-497-135-133-495-131-129-493-127-125-491-122-118-487-114-110-483-106-102-479-98-94-475-90-86-471-82-44-81-470-85-89-474-93-97-478-101-105-482-109-113-486-117-121-490-123-119-488-115-111-484-107-103-480-99-95-476-91-87-472-83-78-244(384)364-256-260(464-26)258(463-25)232(164-498-515(451,452)453)500-310(256)507-269-264(466-28)267(468-30)313(508-315(269,34-3)314(440)441)503-257-194(167-512(442,443)444)195(168-513(445,446)447)309(502-234(257)169-514(448,449)450)505-262-261(465-27)266(467-29)312(506-265(262)308(438)439)504-259-233(165-499-516(454,455)456)501-311(469-31)268(510-518(460,461)462)263(259)509-517(457,458)459/h35-43,45-56,156-159,170-182,194-195,199-235,253-269,309-313,326-328,369-373,375H,32-34,44,57-155,160-169H2,1-31H3,(H2,316,376)(H2,317,377)(H2,318,378)(H2,319,379)(H2,320,380)(H2,321,381)(H2,322,382)(H2,323,400)(H,324,329)(H,325,383)(H,330,412)(H,331,374)(H,332,404)(H,333,405)(H,334,402)(H,335,403)(H,336,406)(H,337,422)(H,338,413)(H,339,423)(H,340,429)(H,341,434)(H,342,419)(H,343,408)(H,344,409)(H,345,410)(H,346,414)(H,347,425)(H,348,430)(H,349,431)(H,350,432)(H,351,433)(H,352,415)(H,353,416)(H,354,424)(H,355,407)(H,356,417)(H,357,420)(H,358,418)(H,359,435)(H,360,401)(H,361,411)(H,362,421)(H,363,436)(H,364,384)(H,365,426)(H,366,427)(H,367,428)(H,386,387)(H,388,389)(H,390,391)(H,392,393)(H,394,395)(H,396,397)(H,398,399)(H,438,439)(H,440,441)(H,442,443,444)(H,445,446,447)(H,448,449,450)(H,451,452,453)(H,454,455,456)(H,457,458,459)(H,460,461,462)/p-9/t179-,180-,181-,182+,194+,195+,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231?,232-,233-,234+,235?,253-,254-,255-,256-,257-,258-,259-,260-,261-,262-,263-,264+,265+,266+,267+,268-,269-,309+,310+,311+,312+,313+,315-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC sid UniChem Similars	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Endotis Pharma Curated by ChEMBL					Assay Description Inhibition of bovine coagulation factor 10a by spectrophotometry				Antimicrob Agents Chemother 54: 134-42 (2009) Article DOI: 10.1128/AAC.00827-09 BindingDB Entry DOI: 10.7270/Q23N23KQ
					More data for this Ligand-Target Pair