Datasets:

Tc-43
/

STAT6_Binder_Designs_GA-II

design_id string	smiles string	vina_kcal_mol float64	mw float64	clogp float64	tpsa float64	hbd int64	hba int64	rot_bonds int64	rings int64	fsp3 float64	heavy_atoms int64	structure_file string
98_9BIG_II260920215026466353233a	Nc1nc2c(C3CC(C(=O)[O-])C4CCCC34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-9.4	430.5	2.06	125.4	2	7	3	6	0.417	32	structures/98_9BIG_II260920215026466353233a_complex.pdb
98_9BIG_II260920215026466328747a	Cc1cccc(C(C)Nc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1C	-9.3	426.5	4.58	97.3	3	6	4	5	0.24	32	structures/98_9BIG_II260920215026466328747a_complex.pdb
98_9BIG_II260920215026466321443a	CCc1cc(C(=O)[O-])cc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1	-9.2	426.5	2.38	125.4	2	7	4	5	0.167	32	structures/98_9BIG_II260920215026466321443a_complex.pdb
98_9BIG_II260920214821499971537a	CCCCCCC(C)=CC(C)c1cc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc2c1	-9.1	431.6	5.81	85.3	2	5	8	4	0.423	32	structures/98_9BIG_II260920214821499971537a_complex.pdb
98_9BIG_II2609202150264663115612a	Nc1nc2c(CCCNC(=O)c3ccon3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-9.1	431.5	2.14	140.4	3	8	6	5	0.227	32	structures/98_9BIG_II2609202150264663115612a_complex.pdb
98_9BIG_II2609202150264663121125a	Nc1nc2c(C(=O)C3CCC[NH2+]C3C(=O)[O-])ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-9.1	434.5	-0.94	159.1	3	8	4	5	0.318	32	structures/98_9BIG_II2609202150264663121125a_complex.pdb
98_9BIG_II260920215026466343075a	Nc1nc2c(Sc3nc(N)c4nc[nH]c4n3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-9	444.5	2.19	165.8	4	10	3	6	0.1	32	structures/98_9BIG_II260920215026466343075a_complex.pdb
98_9BIG_II2609202150264663111212a	CCCN(Cc1ccoc1)c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.9	416.5	3.8	101.7	2	7	6	5	0.261	31	structures/98_9BIG_II2609202150264663111212a_complex.pdb
98_9BIG_II260920215026466318607a	CC(C)(C)c1nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cc(=O)[nH]1	-8.9	429.5	2.83	131.1	3	7	2	5	0.261	32	structures/98_9BIG_II260920215026466318607a_complex.pdb
98_9BIG_II260920215026466320211a	Nc1nc2c(-c3c(Br)oc4ccccc34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.9	474.3	4.96	98.5	2	6	2	6	0.087	31	structures/98_9BIG_II260920215026466320211a_complex.pdb
98_9BIG_II2609202150264663107275a	Nc1nc2c(CCc3cc(O)c(Br)cc3O)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.8	494.3	3.74	125.8	4	7	4	5	0.174	32	structures/98_9BIG_II2609202150264663107275a_complex.pdb
98_9BIG_II2609202150264663120970a	Nc1nc2c(NCC3C[NH+]4CCCC4CO3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.8	434.5	0.64	111	4	7	4	6	0.435	32	structures/98_9BIG_II2609202150264663120970a_complex.pdb
98_9BIG_II2609202150264663133728a	CC1(C)C2CC=C(CCc3ccc([C@@H]4CC(=O)Nc5ccccc54)n4nc(N)nc34)C1C2	-8.8	427.6	4.71	85.3	2	5	4	7	0.423	32	structures/98_9BIG_II2609202150264663133728a_complex.pdb
98_9BIG_II2609202150264663141127a	Cc1nc2[nH]c(=O)oc2cc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.8	427.4	2.59	144.2	3	8	2	6	0.136	32	structures/98_9BIG_II2609202150264663141127a_complex.pdb
98_9BIG_II260920215026466314267a	Nc1nc2c(NC3C[NH2+]CC(C(=O)[O-])C3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.8	421.5	-1.1	154.1	4	8	4	5	0.333	31	structures/98_9BIG_II260920215026466314267a_complex.pdb
98_9BIG_II260920215026466359160a	Nc1nc2c(NCc3cc(C4CCC4)on3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.8	429.5	3.65	123.4	3	8	5	6	0.304	32	structures/98_9BIG_II260920215026466359160a_complex.pdb
98_9BIG_II260920215026466362684a	NC(=O)c1cn(C(CO)c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cn1	-8.8	432.4	0.66	166.4	4	9	5	5	0.19	32	structures/98_9BIG_II260920215026466362684a_complex.pdb
98_9BIG_II260920215026466380100a	Cn1cc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c2ccc(Cl)cc21	-8.8	442.9	4.6	90.2	2	6	2	6	0.125	32	structures/98_9BIG_II260920215026466380100a_complex.pdb
98_9BIG_II2609202150264663130141a	Nc1nc2c(CC[NH+]3CC4CCC(C3)C4=O)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.7	431.5	0.82	106.8	3	6	4	6	0.417	32	structures/98_9BIG_II2609202150264663130141a_complex.pdb
98_9BIG_II2609202150264663130620a	CC(=O)c1c(O)[nH]c(Cc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1O	-8.7	432.4	2.32	158.6	5	8	4	5	0.182	32	structures/98_9BIG_II2609202150264663130620a_complex.pdb
98_9BIG_II260920215026466322725a	Nc1nc2c(C(=O)c3coc(C(F)(F)F)n3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.7	442.4	3.02	128.4	2	8	3	5	0.15	32	structures/98_9BIG_II260920215026466322725a_complex.pdb
98_9BIG_II260920215026466325797a	CC1CCC(C(N)=O)CN1c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.7	419.5	1.88	131.6	3	7	3	5	0.364	31	structures/98_9BIG_II260920215026466325797a_complex.pdb
98_9BIG_II260920215026466357753a	Cc1ccc(CC[NH3+])cc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.7	413.5	2.55	113	3	5	4	5	0.208	31	structures/98_9BIG_II260920215026466357753a_complex.pdb
98_9BIG_II260920215026466360648a	Nc1nc2c(Cn3cc(F)c(C(=O)[O-])n3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.7	420.4	0.53	143.3	2	9	4	5	0.15	31	structures/98_9BIG_II260920215026466360648a_complex.pdb
98_9BIG_II260920215026466375501a	CCc1nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)ncc1C(=O)[O-]	-8.7	428.4	1.17	151.2	2	9	4	5	0.182	32	structures/98_9BIG_II260920215026466375501a_complex.pdb
98_9BIG_II2609202148214999138564a	Nc1nc2cc(-c3c[nH]c4ccc(CO)cc34)cc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.6	424.5	3.43	121.3	4	6	3	6	0.125	32	structures/98_9BIG_II2609202148214999138564a_complex.pdb
98_9BIG_II260920214821499966916a	Nc1nc2cc(CC3Cc4c3ccc(O)c4O)cc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.6	427.5	3.08	125.8	4	7	3	6	0.208	32	structures/98_9BIG_II260920214821499966916a_complex.pdb
98_9BIG_II2609202150264663121798a	Nc1nc2c(C(O)C#Cc3ccccc3F)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.6	427.4	3.01	105.5	3	6	2	5	0.125	32	structures/98_9BIG_II2609202150264663121798a_complex.pdb
98_9BIG_II260920215026466330316a	Nc1nc(N)nc(CCCc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)n1	-8.6	430.5	1.31	176	4	10	5	5	0.238	32	structures/98_9BIG_II260920215026466330316a_complex.pdb
98_9BIG_II260920215026466342746a	C[NH2+]CCC(Oc1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12)c1ccsc1	-8.6	449.6	2.55	111.1	3	7	7	5	0.261	32	structures/98_9BIG_II260920215026466342746a_complex.pdb
98_9BIG_II260920215026466351512a	C=CC1(C(=O)[O-])CCC(c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)CC1	-8.6	430.5	2.37	125.4	2	7	4	5	0.333	32	structures/98_9BIG_II260920215026466351512a_complex.pdb
98_9BIG_II260920215026466359894a	Nc1nc2c(-c3coc4ccc(O)cc34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.6	411.4	3.9	118.7	3	7	2	6	0.087	31	structures/98_9BIG_II260920215026466359894a_complex.pdb
98_9BIG_II260920215026466392436a	Cc1ccc2[nH]ccc2c1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.6	408.5	4.24	101.1	3	5	2	6	0.125	31	structures/98_9BIG_II260920215026466392436a_complex.pdb
98_9BIG_II260920215026466398141a	Nc1nc2c(C(=O)c3c(O)cc(F)cc3Cl)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.6	451.8	3.51	122.6	3	7	3	5	0.091	32	structures/98_9BIG_II260920215026466398141a_complex.pdb
98_9BIG_II2609202150264663111891a	Cn1c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)nc2cccnc21	-8.5	410.4	2.73	116	2	8	2	6	0.136	31	structures/98_9BIG_II2609202150264663111891a_complex.pdb
98_9BIG_II260920215026466314341a	Cc1ocnc1C(=O)NC(C)c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.5	431.5	2.57	140.4	3	8	4	5	0.227	32	structures/98_9BIG_II260920215026466314341a_complex.pdb
98_9BIG_II260920215026466322387a	Cc1ccc2c(c1)C(=O)C(c1ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc13)O2	-8.5	425.4	3.41	111.6	2	7	2	6	0.167	32	structures/98_9BIG_II260920215026466322387a_complex.pdb
98_9BIG_II260920215026466342755a	Cc1nonc1COC(=O)c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.5	419.4	1.83	150.5	2	10	4	5	0.2	31	structures/98_9BIG_II260920215026466342755a_complex.pdb
98_9BIG_II260920215026466356473a	Cn1nc2c(c1Cc1ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc13)CCC2	-8.5	413.5	2.6	103.1	2	7	3	6	0.304	31	structures/98_9BIG_II260920215026466356473a_complex.pdb
98_9BIG_II260920215026466374243a	Cc1cccc2c(-c3ccc([C@@H]4CC(=O)Nc5ccccc54)n4nc(N)nc34)c(=O)[nH]n12	-8.5	425.5	2.7	122.6	3	7	2	6	0.13	32	structures/98_9BIG_II260920215026466374243a_complex.pdb
98_9BIG_II260920215026466399296a	Nc1nc2c(C(O)(CO)c3ccccc3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.5	415.5	2.01	125.8	4	7	4	5	0.174	31	structures/98_9BIG_II260920215026466399296a_complex.pdb
98_9BIG_II260920215026466399683a	Cc1c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cc2ccccn12	-8.5	408.5	4.01	89.7	2	6	2	6	0.125	31	structures/98_9BIG_II260920215026466399683a_complex.pdb
98_9BIG_II2609202148214999118382a	CCC(c1cc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc2c1)c1cc(C)on1	-8.4	402.5	3.62	111.3	2	7	4	5	0.273	30	structures/98_9BIG_II2609202148214999118382a_complex.pdb
98_9BIG_II2609202148214999124058a	Nc1nc2cc(-c3c(-c4ccoc4)noc3N)cc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.4	427.4	3.28	150.5	3	9	3	6	0.091	32	structures/98_9BIG_II2609202148214999124058a_complex.pdb
98_9BIG_II260920214821499922078a	Nc1nc2cc(CCOCC(F)(F)C(F)F)cc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.4	437.4	3.25	94.5	2	6	7	4	0.35	31	structures/98_9BIG_II260920214821499922078a_complex.pdb
98_9BIG_II260920215026466306986a	Cc1cnc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c2c1OCC2	-8.4	412.5	3.09	107.4	2	7	2	6	0.217	31	structures/98_9BIG_II260920215026466306986a_complex.pdb
98_9BIG_II2609202150264663100049a	Nc1nc2c(C[NH2+]C3CCCCC3C(=O)[O-])ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.4	434.5	0.16	142.1	3	7	5	5	0.391	32	structures/98_9BIG_II2609202150264663100049a_complex.pdb
98_9BIG_II2609202150264663102958a	Cc1c(N)nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)nc1Cl	-8.4	420.9	2.79	137.1	3	8	2	5	0.15	30	structures/98_9BIG_II2609202150264663102958a_complex.pdb
98_9BIG_II2609202150264663127020a	Cn1cc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c2nc[nH]c(=O)c21	-8.4	426.4	2.03	136	3	8	2	6	0.136	32	structures/98_9BIG_II2609202150264663127020a_complex.pdb
98_9BIG_II2609202150264663130990a	Nc1nc2c(-c3csc(C(=O)[O-])c3C(=O)[O-])ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.4	447.4	0.24	165.6	2	10	4	5	0.095	32	structures/98_9BIG_II2609202150264663130990a_complex.pdb
98_9BIG_II260920215026466319213a	Cn1cc(Cc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c2cnccc21	-8.4	423.5	3.26	103.1	2	7	3	6	0.167	32	structures/98_9BIG_II260920215026466319213a_complex.pdb
98_9BIG_II260920215026466340511a	CC1C(=O)NCC[NH+]1Cc1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.4	406.5	-0.31	118.8	4	6	3	5	0.333	30	structures/98_9BIG_II260920215026466340511a_complex.pdb
98_9BIG_II260920215026466340529a	NC(=[NH2+])c1cc(O)c(O)c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1	-8.4	430.4	0.33	177.4	6	7	3	5	0.091	32	structures/98_9BIG_II260920215026466340529a_complex.pdb
98_9BIG_II260920215026466340542a	Cn1cccc1C1CCCN1c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.4	427.5	3.47	93.5	2	7	3	6	0.292	32	structures/98_9BIG_II260920215026466340542a_complex.pdb
98_9BIG_II260920215026466347905a	CC1(C)CCC(c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)OC1	-8.4	391.5	3.66	94.5	2	6	2	5	0.409	29	structures/98_9BIG_II260920215026466347905a_complex.pdb
98_9BIG_II260920215026466351174a	CS(=O)(=O)c1ccc(CNc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)s1	-8.4	468.6	2.86	131.5	3	9	5	5	0.19	32	structures/98_9BIG_II260920215026466351174a_complex.pdb
98_9BIG_II260920215026466383501a	Nc1nc2c(Cc3cc(C(=O)[O-])ccn3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.4	413.4	1.13	138.3	2	8	4	5	0.136	31	structures/98_9BIG_II260920215026466383501a_complex.pdb
98_9BIG_II260920215026466394571a	Nc1nc2c(-c3cscc3-c3ccccn3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.4	438.5	4.58	98.2	2	7	3	6	0.083	32	structures/98_9BIG_II260920215026466394571a_complex.pdb
98_9BIG_II2609202148214999116059a	Nc1nc2cc(-c3nc(-c4ccccc4)n[nH]3)cc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.3	422.5	3.24	126.9	3	7	3	6	0.087	32	structures/98_9BIG_II2609202148214999116059a_complex.pdb
98_9BIG_II260920214821499920092a	C#CCCCC(O)C(C)c1cc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc2c1	-8.3	403.5	3.05	105.5	3	6	6	4	0.348	30	structures/98_9BIG_II260920214821499920092a_complex.pdb
98_9BIG_II260920215026466303710a	Nc1nc2c(-c3ccc4c(c3)CC4)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.3	381.4	3.55	85.3	2	5	2	6	0.174	29	structures/98_9BIG_II260920215026466303710a_complex.pdb
98_9BIG_II2609202150264663106164a	Cc1c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)nn2c1CCC2	-8.3	399.5	2.9	103.1	2	7	2	6	0.273	30	structures/98_9BIG_II2609202150264663106164a_complex.pdb
98_9BIG_II2609202150264663111328a	Nc1nc2c(CC3CC[NH+]4CCC(O)C34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.3	419.5	0.37	110	4	6	3	6	0.435	31	structures/98_9BIG_II2609202150264663111328a_complex.pdb
98_9BIG_II2609202150264663124471a	CC(C)C(Cc1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12)[NH+]1CCCC1	-8.3	419.6	2.03	89.8	3	5	5	5	0.458	31	structures/98_9BIG_II2609202150264663124471a_complex.pdb
98_9BIG_II2609202150264663124501a	Nc1nc2c(OCc3ccnc(C(=O)[O-])c3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.3	429.4	1.12	147.6	2	9	5	5	0.136	32	structures/98_9BIG_II2609202150264663124501a_complex.pdb
98_9BIG_II2609202150264663124958a	CCc1ccc(C(=O)[O-])cc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.3	426.5	2.38	125.4	2	7	4	5	0.167	32	structures/98_9BIG_II2609202150264663124958a_complex.pdb
98_9BIG_II260920215026466322116a	CC(Nc1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12)c1cccc(Cl)c1Cl	-8.3	467.4	5.27	97.3	3	6	4	5	0.174	32	structures/98_9BIG_II260920215026466322116a_complex.pdb
98_9BIG_II260920215026466328469a	CC=C(C)c1cccc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1	-8.3	409.5	4.88	85.3	2	5	3	5	0.16	31	structures/98_9BIG_II260920215026466328469a_complex.pdb
98_9BIG_II260920215026466342019a	Cc1c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)sc2cccc(Cl)c12	-8.3	460	5.63	85.3	2	6	2	6	0.125	32	structures/98_9BIG_II260920215026466342019a_complex.pdb
98_9BIG_II260920215026466354173a	Nc1nc2c(C3C(O)CC[NH+]4CCCC34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.3	419.5	0.68	110	4	6	2	6	0.435	31	structures/98_9BIG_II260920215026466354173a_complex.pdb
98_9BIG_II260920215026466360129a	CCC(c1cc(C(C)C)co1)c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.3	429.5	5.04	98.5	2	6	5	5	0.32	32	structures/98_9BIG_II260920215026466360129a_complex.pdb
98_9BIG_II260920215026466367416a	CCn1nc(CC(N)=O)nc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.3	431.5	1.09	159.1	3	9	5	5	0.238	32	structures/98_9BIG_II260920215026466367416a_complex.pdb
98_9BIG_II260920215026466369502a	Cc1c[nH]c(=O)c(Nc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1	-8.3	401.4	2.53	130.2	4	7	3	5	0.143	30	structures/98_9BIG_II260920215026466369502a_complex.pdb
98_9BIG_II260920215026466369916a	Nc1nc2c(C3C(C(=O)[O-])C[NH2+]C3C(=O)[O-])ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.3	435.4	-3.07	182.2	3	9	4	5	0.286	32	structures/98_9BIG_II260920215026466369916a_complex.pdb
98_9BIG_II260920215026466374505a	COc1cc(C(=O)[O-])nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1	-8.3	429.4	1.22	147.6	2	9	4	5	0.136	32	structures/98_9BIG_II260920215026466374505a_complex.pdb
98_9BIG_II260920215026466382734a	Cc1noc(C)c1CCCOc1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.3	432.5	3.4	120.6	2	8	6	5	0.304	32	structures/98_9BIG_II260920215026466382734a_complex.pdb
98_9BIG_II260920215026466382895a	Cc1[nH]c(=O)c(C(N)=O)cc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.3	429.4	1.55	161.3	4	7	3	5	0.136	32	structures/98_9BIG_II260920215026466382895a_complex.pdb
98_9BIG_II260920215026466382971a	Nc1nc2c(C(=O)C(O)CC(=O)[O-])ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.3	394.4	-0.53	162.7	3	9	5	4	0.211	29	structures/98_9BIG_II260920215026466382971a_complex.pdb
98_9BIG_II260920215026466385843a	CC1=CCC(c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)(C(C)C)CC1	-8.3	415.5	4.81	85.3	2	5	3	5	0.4	31	structures/98_9BIG_II260920215026466385843a_complex.pdb
98_9BIG_II260920215026466386785b	Nc1nc2c(C(O)Cc3cccc(Cl)c3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.3	433.9	3.72	105.5	3	6	4	5	0.174	31	structures/98_9BIG_II260920215026466386785b_complex.pdb
98_9BIG_II260920215026466389977a	COc1cc(C(N)=O)nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)n1	-8.3	430.4	1.35	163.4	3	9	4	5	0.143	32	structures/98_9BIG_II260920215026466389977a_complex.pdb
98_9BIG_II260920215026466390692a	CC(C)n1c(O)c(Cc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)[nH]c1=O	-8.3	433.5	2.15	143.3	4	8	4	5	0.273	32	structures/98_9BIG_II260920215026466390692a_complex.pdb
98_9BIG_II260920215026466397424a	CC(=N)C1C(=O)CC(c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)CC1=O	-8.3	430.5	2.46	143.3	3	8	3	5	0.304	32	structures/98_9BIG_II260920215026466397424a_complex.pdb
98_9BIG_II260920215026466398842a	C=C1C2OC3CCC1C3C(c1ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc13)O2	-8.3	429.5	3.16	103.8	2	7	2	8	0.375	32	structures/98_9BIG_II260920215026466398842a_complex.pdb
98_9BIG_II2609202148214999120666a	Cc1cc(Cl)ccc1C(O)Cc1cc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc2c1	-8.2	447.9	4.02	105.5	3	6	4	5	0.208	32	structures/98_9BIG_II2609202148214999120666a_complex.pdb
98_9BIG_II260920214821499947252a	Cc1ccc(-c2nnc(-c3cc([C@@H]4CC(=O)Nc5ccccc54)n4nc(N)nc4c3)o2)s1	-8.2	443.5	3.87	124.2	2	9	3	6	0.136	32	structures/98_9BIG_II260920214821499947252a_complex.pdb
98_9BIG_II260920214821499950539a	CC(C[NH+](C)Cc1cc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc2c1)CS(C)(=O)=O	-8.2	457.6	0.48	123.9	3	7	7	4	0.409	32	structures/98_9BIG_II260920214821499950539a_complex.pdb
98_9BIG_II260920215026466301382a	Cc1ccc(C(C)(C)C)cc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12	-8.2	425.5	5.06	85.3	2	5	2	5	0.269	32	structures/98_9BIG_II260920215026466301382a_complex.pdb
98_9BIG_II260920215026466304507a	C=Cc1cc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cc(OC)c1O	-8.2	427.5	3.81	114.8	3	7	4	5	0.125	32	structures/98_9BIG_II260920215026466304507a_complex.pdb
98_9BIG_II260920215026466307459b	CCc1[nH]c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cc1C(=O)[O-]	-8.2	415.4	1.71	141.2	3	7	4	5	0.182	31	structures/98_9BIG_II260920215026466307459b_complex.pdb
98_9BIG_II260920215026466308041a	Nc1nc2c(-c3ccc([SH](=O)=O)c(N)c3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.2	434.5	2.01	145.5	4	8	3	5	0.095	31	structures/98_9BIG_II260920215026466308041a_complex.pdb
98_9BIG_II2609202150264663119532a	CC(C)(C)n1ccc(Cc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)n1	-8.2	415.5	3.33	103.1	2	7	3	5	0.304	31	structures/98_9BIG_II2609202150264663119532a_complex.pdb
98_9BIG_II2609202150264663125365a	Cc1ccc(C)c2c1CC(c1ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc13)C2	-8.2	423.5	4.28	85.3	2	5	2	6	0.269	32	structures/98_9BIG_II2609202150264663125365a_complex.pdb
98_9BIG_II2609202150264663125772a	NC(=[NH2+])c1cc(I)c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c(I)c1	-8.2	650.2	2.13	136.9	4	5	3	5	0.091	32	structures/98_9BIG_II2609202150264663125772a_complex.pdb
98_9BIG_II260920215026466312657a	Nc1nc2c(C(=O)c3ccncc3N)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.2	399.4	1.99	141.3	3	8	3	5	0.095	30	structures/98_9BIG_II260920215026466312657a_complex.pdb
98_9BIG_II2609202150264663130229a	Cc1nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cn2c(C)nnc12	-8.2	425.5	2.51	128.4	2	9	2	6	0.182	32	structures/98_9BIG_II2609202150264663130229a_complex.pdb
98_9BIG_II2609202150264663134367a	Nc1nc2c(-c3c[nH]c4cc(F)cc(O)c34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.2	428.4	3.78	121.3	4	6	2	6	0.087	32	structures/98_9BIG_II2609202150264663134367a_complex.pdb
98_9BIG_II260920215026466313750a	COc1nc(N)nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)n1	-8.2	403.4	1.23	159.2	3	10	3	5	0.158	30	structures/98_9BIG_II260920215026466313750a_complex.pdb
98_9BIG_II260920215026466315880a	COc1nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)ncc1C	-8.2	401.4	2.56	120.3	2	8	3	5	0.19	30	structures/98_9BIG_II260920215026466315880a_complex.pdb
98_9BIG_II260920215026466336285a	Nc1nc2c(Cc3cc(C(=O)[O-])oc(=O)c3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1	-8.2	430.4	0.69	155.6	2	9	4	5	0.136	32	structures/98_9BIG_II260920215026466336285a_complex.pdb

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STAT6 Binder Designs — GA-II

199 de novo small-molecule binders designed against the STAT6 ligand pocket of PDB 9BIG (Stat6 bound to the degrader AK-1690, X-ray 3.30 Å, UniProt P42226).

Each design ships with its docked pose, the shared receptor, and the full protein–ligand complex, so the chemistry can be checked against the pocket rather than taken on trust.

File	What it is
`designs.csv`	one row per design — SMILES, docking score, and computed properties
`ligands.sdf`	199 docked ligand poses, 3D, with bond orders and formal charges
`receptor_9BIG.pdb`	the shared STAT6 receptor (chain A, residues 180–625)
`structures/`	199 full protein–ligand complex PDBs

The set at a glance


Designs	199, all unique structures
Docking score	-9.4 to -8.0 kcal/mol (median -8.2)
Molecular weight	381–650 (median 426)
cLogP	-3.1 to 5.9 (median 2.7)

Most designs share an aminotriazolo-fused core carrying a 3,4-dihydroquinolin-2(1H)-one, explored with varied substitution around the pocket.

Reading the poses

Every complex is a rigid-receptor docking result: one shared protein chain A plus a per-design LIG residue. The receptor coordinates are identical across all 199 files, so any complex can be superposed on any other without alignment.

Caveats

Docking scores measure geometric complementarity, not affinity — nothing here has been assayed.

Credit

Molecules generated by the Technetium TC-43.ai engine. Receptor taken directly from the experimental structure PDB 9BIG. Dataset assembly, structure validation, and QC by Claude Code.