Compound detail

SMILES: CC(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O

Formula: C43H36O17 | MW: 824.7440000000003

LogP: 4.836900000000005 | TPSA: 255.01999999999995

HBA/HBD: 17/5 | RotB: 12

InChIKey: IFLHDGGEJKVLAF-HNVZWCMZSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Pyranose sugar Clear highlight

Bio motif

Michael acceptor ×2 Resorcinol Chalcone ×2 Pyranose sugar H-bond acceptor O ×12 H-bond donor ×5 Gatekeeper aromatic ×4 Michael acceptor (extended) ×2 Metal chelator ×4

Functional group

Carbonyl ×4 Ester ×4 Phenol ×5 Aryl ether Enone ×2 Ether ×6 Alkene ×2 Acetal

Ring system

Benzene ×4 Flavone Tetrahydropyran

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.389625	-
DOCK_BASE_INTER_RANK	-0.405839	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	26.000000	-
DOCK_CLASH_COUNT	24.000000	-
DOCK_CONTACT_COUNT	22.000000	-
DOCK_CONTACT_COUNT	28.000000	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	11	-
DOCK_FINAL_RANK	10.187777	-
DOCK_FINAL_RANK	12.328602	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA111	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ASN112	1	-
DOCK_IFP::A:ASN327	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY393	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:LEU166	1	-
DOCK_IFP::A:LYS169	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE170	1	-
DOCK_IFP::A:PRO113	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:SER167	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:TYR278	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:VAL168	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:LYS57	1	-
DOCK_IFP::B:LYS90	1	-
DOCK_IFP::B:LYS95	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE55	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:PRO93	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:THR54	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_INTRA_OUTLIER_SIDE	raw_high	-
DOCK_MAX_CLASH_OVERLAP	0.741681	-
DOCK_MAX_CLASH_OVERLAP	0.668468	-
DOCK_POSE_COUNT	72	-
DOCK_POSE_COUNT	62	-
DOCK_PRE_RANK	7.332986	-
DOCK_PRE_RANK	8.191431	-
DOCK_PRIMARY_POSE_ID	15505	-
DOCK_PRIMARY_POSE_ID	25679	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T09	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T13	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:PRO93;B:THR180;B:THR54;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASN327;A:ASP332;A:ASP88;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:HIS333;A:LEU166;A:LYS169;A:LYS69;A:PHE170;A:PRO113;A:PRO275;A:SER167;A:SER200;A:TYR278;A:TYR331;A:TYR389;A:VAL168	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCC1CCC(OC(=O)C=Cc2ccccc2)C(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCC1CCC(OC(=O)C=Cc2ccccc2)C(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1	-
DOCK_SCORE	-14.091400	-
DOCK_SCORE	13.347200	-
DOCK_SCORE_INTER	-23.377500	-
DOCK_SCORE_INTER	-24.350300	-
DOCK_SCORE_INTER_KCAL	-5.583622	-
DOCK_SCORE_INTER_KCAL	-5.815972	-
DOCK_SCORE_INTER_NORM	-0.389625	-
DOCK_SCORE_INTER_NORM	-0.405839	-
DOCK_SCORE_INTRA	9.286040	-
DOCK_SCORE_INTRA	36.788400	-
DOCK_SCORE_INTRA_KCAL	2.217934	-
DOCK_SCORE_INTRA_KCAL	8.786762	-
DOCK_SCORE_INTRA_NORM	0.154767	-
DOCK_SCORE_INTRA_NORM	0.613139	-
DOCK_SCORE_KCAL	-3.365675	-
DOCK_SCORE_KCAL	3.187925	-
DOCK_SCORE_NORM	-0.234857	-
DOCK_SCORE_NORM	0.222454	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.909186	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.015153	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T09_top1000.sdf	-
DOCK_SOURCE_FILE	results_T13_top1000.sdf	-
DOCK_SOURCE_FORMULA	C43H36O17	-
DOCK_SOURCE_FORMULA	C43H36O17	-
DOCK_SOURCE_HBA	17.000000	-
DOCK_SOURCE_HBA	17.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HEAVY_ATOMS	60.000000	-
DOCK_SOURCE_HEAVY_ATOMS	60.000000	-
DOCK_SOURCE_LOGP	4.836900	-
DOCK_SOURCE_LOGP	4.836900	-
DOCK_SOURCE_MW	824.744000	-
DOCK_SOURCE_MW	824.744000	-
DOCK_SOURCE_NAME	OHD_TbNat_136	-
DOCK_SOURCE_NAME	OHD_TbNat_136	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_TPSA	255.020000	-
DOCK_SOURCE_TPSA	255.020000	-
DOCK_STRAIN_DELTA	59.579849	-
DOCK_STRAIN_DELTA	80.952843	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T09	-
DOCK_TARGET	T13	-
EXACT_MASS	824.1952496920001	Da
FORMULA	C43H36O17	-
HBA	17	-
HBD	5	-
LOGP	4.836900000000005	-
MOL_WEIGHT	824.7440000000003	g/mol
QED_SCORE	0.06409116226335872	-
ROTATABLE_BONDS	12	-
TPSA	255.01999999999995	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T09	T09	dockmulti_91311c650f2e_T09	72 native pose available	10.187776875894498	-14.0914	17	0.81	-	Best pose
T13	T13	dockmulti_91311c650f2e_T13	62 native pose available	12.328602060987404	13.3472	17	0.89	-	Best pose

T09 — T09 72 poses · report dockmulti_91311c650f2e_T09

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
308	10.187776875894498	-0.389625	-14.0914	7	22	17	0.81	0.14	0.17	0.17	-	no	geometry warning; 26 clashes; 8 protein contact clashes; high strain Δ 59.6	Open pose
251	10.817214754608916	-0.335539	14.8515	7	17	8	0.38	0.43	0.33	0.33	-	no	geometry warning; 22 clashes; 12 protein contact clashes; high normalized intra; high strain Δ 61.3	Open pose
295	12.49252057201819	-0.305501	1.41975	7	15	9	0.43	0.14	0.17	0.17	-	no	geometry warning; 23 clashes; 15 protein contact clashes; high raw intra; high strain Δ 65.2	Open pose
254	12.696343691454683	-0.355563	9.20041	6	16	9	0.43	0.29	0.33	0.33	-	no	geometry warning; 24 clashes; 19 protein contact clashes; high normalized intra; high strain Δ 54.5	Open pose
260	10.75793792558986	-0.331642	-13.0434	4	16	12	0.57	0.29	0.33	0.33	-	yes	excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 46.8	Open pose
290	11.614784671387262	-0.263087	-7.39671	4	19	11	0.52	0.29	0.33	0.33	-	yes	excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 50.3	Open pose
276	11.817302312983886	-0.242855	-0.398738	7	17	12	0.57	0.14	0.17	0.17	-	yes	excluded; geometry warning; 27 clashes; 1 protein clash; high strain Δ 49.9	Open pose
278	12.139884979177562	-0.398065	-15.9594	7	19	14	0.67	0.29	0.17	0.17	-	yes	excluded; geometry warning; 22 clashes; 1 protein clash; high strain Δ 53.1	Open pose
283	12.343104267328211	-0.341213	-13.379	7	18	13	0.62	0.57	0.50	0.50	-	yes	excluded; geometry warning; 22 clashes; 2 protein clashes; high strain Δ 54.3	Open pose
273	58.727283074605026	-0.297045	-9.94073	3	16	8	0.38	0.29	0.17	0.17	-	yes	excluded; geometry warning; 27 clashes; 1 protein clash	Open pose
249	59.09251035133274	-0.290303	-1.57946	6	15	9	0.43	0.14	0.17	0.17	-	yes	excluded; geometry warning; 27 clashes; 1 protein clash; high raw intra	Open pose
266	59.83072064989451	-0.319184	-13.8233	6	20	14	0.67	0.43	0.50	0.50	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash	Open pose
261	59.91576318626573	-0.329481	-7.22486	7	17	11	0.52	0.43	0.33	0.33	-	yes	excluded; geometry warning; 25 clashes; 1 protein clash	Open pose
267	60.025100202361415	-0.318697	-26.9689	6	16	9	0.43	0.29	0.17	0.17	-	yes	excluded; geometry warning; 22 clashes; 2 protein clashes	Open pose
275	60.07299851984889	-0.311254	-8.04627	8	13	7	0.33	0.29	0.33	0.33	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash	Open pose
257	60.14424424203572	-0.283951	-15.2394	6	17	14	0.67	0.86	0.83	0.83	-	yes	excluded; geometry warning; 24 clashes; 1 protein clash	Open pose
315	60.166401442000776	-0.348534	-9.07217	5	16	12	0.57	0.29	0.17	0.17	-	yes	excluded; geometry warning; 26 clashes; 2 protein clashes	Open pose
245	60.34979931244403	-0.20925	-12.1604	6	15	9	0.43	0.29	0.33	0.33	-	yes	excluded; geometry warning; 25 clashes; 1 protein clash	Open pose
263	60.44221396904696	-0.315587	-9.38143	7	17	12	0.57	0.29	0.17	0.17	-	yes	excluded; geometry warning; 24 clashes; 1 protein clash	Open pose
286	60.44394517009836	-0.281397	6.74597	6	16	10	0.48	0.14	0.17	0.17	-	yes	excluded; geometry warning; 32 clashes; 1 protein clash; high raw intra	Open pose
272	60.52364880366187	-0.374435	-13.568	8	19	11	0.52	0.29	0.33	0.33	-	yes	excluded; geometry warning; 26 clashes; 2 protein clashes	Open pose
246	60.655353531427956	-0.303777	-8.02746	5	14	12	0.57	0.57	0.50	0.50	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes	Open pose
281	60.85904507630983	-0.310712	-7.53663	7	19	11	0.52	0.14	0.17	0.17	-	yes	excluded; geometry warning; 32 clashes; 1 protein clash	Open pose
264	61.05085932976517	-0.249228	-1.82296	5	17	9	0.43	0.29	0.33	0.33	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash	Open pose
277	61.1801226410267	-0.295097	3.93135	3	14	12	0.57	0.14	0.17	0.17	-	yes	excluded; geometry warning; 33 clashes; 1 protein clash; high raw intra	Open pose
304	61.30109612440822	-0.279422	-1.32053	6	19	9	0.43	0.43	0.33	0.33	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high raw intra	Open pose
314	61.36615076493468	-0.361208	-9.55839	7	15	12	0.57	0.43	0.33	0.33	-	yes	excluded; geometry warning; 24 clashes; 2 protein clashes	Open pose
262	61.403679124746475	-0.286409	-15.8393	4	18	13	0.62	0.14	0.17	0.17	-	yes	excluded; geometry warning; 24 clashes; 3 protein clashes	Open pose
296	61.43814968483497	-0.294012	-11.1679	7	16	10	0.48	0.14	0.17	0.17	-	yes	excluded; geometry warning; 27 clashes; 2 protein clashes	Open pose
309	61.539173507244804	-0.445442	-13.7743	7	18	12	0.57	0.29	0.17	0.17	-	yes	excluded; geometry warning; 26 clashes; 2 protein clashes	Open pose
285	61.65331984172977	-0.252009	-16.4742	4	16	10	0.48	0.43	0.33	0.33	-	yes	excluded; geometry warning; 28 clashes; 2 protein clashes	Open pose
313	61.790820645641986	-0.299629	-9.46728	6	15	9	0.43	0.14	0.17	0.17	-	yes	excluded; geometry warning; 25 clashes; 3 protein clashes	Open pose
291	61.86473066444046	-0.366924	0.448089	6	20	14	0.67	0.43	0.33	0.33	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high raw intra	Open pose
269	61.915226577634975	-0.256122	-0.43124	6	14	9	0.43	0.00	0.00	0.00	-	yes	excluded; geometry warning; 28 clashes; 2 protein clashes; high raw intra	Open pose
274	61.91861935349805	-0.256806	13.4954	7	14	9	0.43	0.43	0.33	0.33	-	yes	excluded; geometry warning; 24 clashes; 2 protein clashes; high raw intra	Open pose
265	61.97772576345385	-0.316703	-2.63698	6	19	11	0.52	0.29	0.17	0.17	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes; high raw intra	Open pose
244	62.01055354347465	-0.30557	-0.390767	7	17	12	0.57	0.29	0.33	0.33	-	yes	excluded; geometry warning; 24 clashes; 1 protein clash; high raw intra	Open pose
297	62.192649232870124	-0.226805	-0.484154	5	15	6	0.29	0.14	0.17	0.17	-	yes	excluded; geometry warning; 26 clashes; 3 protein clashes	Open pose
253	62.24649024578429	-0.36691	2.76971	9	18	11	0.52	0.14	0.17	0.17	-	yes	excluded; geometry warning; 28 clashes; 1 protein clash; high raw intra	Open pose
271	62.398482505752995	-0.401196	-5.87682	7	18	12	0.57	0.29	0.17	0.17	-	yes	excluded; geometry warning; 24 clashes; 1 protein clash; high raw intra	Open pose
307	62.446339695705255	-0.299876	-8.25739	4	18	11	0.52	0.14	0.17	0.17	-	yes	excluded; geometry warning; 28 clashes; 2 protein clashes	Open pose
310	62.447316708868215	-0.297194	-1.1655	6	18	12	0.57	0.14	0.17	0.17	-	yes	excluded; geometry warning; 21 clashes; 2 protein clashes; high raw intra	Open pose
287	62.492945844437585	-0.28064	-4.5203	7	13	7	0.33	0.43	0.33	0.33	-	yes	excluded; geometry warning; 28 clashes; 2 protein clashes	Open pose
306	62.55551136371898	-0.322512	-2.76109	5	16	9	0.43	0.29	0.33	0.33	-	yes	excluded; geometry warning; 26 clashes; 4 protein clashes; high raw intra	Open pose
284	62.618357348880075	-0.388477	4.41976	7	19	9	0.43	0.43	0.33	0.33	-	yes	excluded; geometry warning; 24 clashes; 3 protein clashes; high raw intra	Open pose
247	62.689834912544335	-0.324112	-11.7825	6	16	12	0.57	0.43	0.33	0.33	-	yes	excluded; geometry warning; 24 clashes; 2 protein clashes	Open pose
288	62.856322502716736	-0.40034	-19.4504	5	21	14	0.67	0.14	0.33	0.33	-	yes	excluded; geometry warning; 25 clashes; 3 protein clashes	Open pose
299	62.93565571671304	-0.32006	-4.43587	7	18	11	0.52	0.00	0.00	0.00	-	yes	excluded; geometry warning; 24 clashes; 3 protein clashes; high raw intra	Open pose
300	62.95894213055777	-0.289208	7.73246	6	16	12	0.57	0.43	0.50	0.50	-	yes	excluded; geometry warning; 26 clashes; 1 protein clash; high raw intra	Open pose
270	63.02479322884486	-0.280519	-3.55883	7	13	9	0.43	0.43	0.33	0.33	-	yes	excluded; geometry warning; 28 clashes; 3 protein clashes	Open pose

T13 — T13 62 poses · report dockmulti_91311c650f2e_T13

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
230	12.328602060987404	-0.405839	13.3472	8	28	17	0.89	0.33	0.29	0.29	-	no	geometry warning; 24 clashes; 7 protein contact clashes; high raw intra; high strain Δ 81.0	Open pose
269	11.491955194970345	-0.260003	-1.84621	7	27	17	0.89	0.33	0.43	0.43	-	yes	excluded; geometry warning; 24 clashes; 1 protein clash; high strain Δ 51.9	Open pose
265	11.508293973490144	-0.322715	-8.15239	5	20	11	0.58	0.00	0.14	0.29	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 48.1	Open pose
271	11.59079879424498	-0.311338	-5.46086	7	22	10	0.53	0.00	0.14	0.29	-	yes	excluded; geometry warning; 26 clashes; 1 protein clash; high strain Δ 53.5	Open pose
236	12.13021181501557	-0.416264	-1.18293	9	25	15	0.79	0.22	0.29	0.43	-	yes	excluded; geometry warning; 22 clashes; 1 protein clash; high raw intra; high strain Δ 66.5	Open pose
223	12.186965071024044	-0.328556	-3.53569	11	23	15	0.79	0.33	0.43	0.43	-	yes	excluded; geometry warning; 27 clashes; 1 protein clash; high strain Δ 48.0	Open pose
247	13.603368888336103	-0.333016	-2.78915	11	21	7	0.37	0.00	0.00	0.00	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes; high strain Δ 57.3	Open pose
250	15.608682427591573	-0.386018	1.94035	10	26	15	0.79	0.11	0.14	0.43	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes; high raw intra; high strain Δ 65.3	Open pose
245	15.655872103387644	-0.367126	0.844923	7	26	17	0.89	0.22	0.43	0.57	-	yes	excluded; geometry warning; 33 clashes; 2 protein clashes; high raw intra; high strain Δ 74.8	Open pose
252	60.03159807745796	-0.328663	-1.07622	8	24	16	0.84	0.44	0.43	0.43	-	yes	excluded; geometry warning; 28 clashes; 1 protein clash; high raw intra	Open pose
215	60.32194810285411	-0.308921	-9.04869	9	20	14	0.74	0.22	0.43	0.43	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes	Open pose
270	60.87908214118052	-0.331584	0.212491	10	24	8	0.42	0.11	0.14	0.29	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes; high raw intra	Open pose
214	61.009689067648736	-0.448825	-11.1807	12	24	15	0.79	0.44	0.57	0.71	-	yes	excluded; geometry warning; 28 clashes; 1 protein clash	Open pose
256	61.3510167158358	-0.428515	-6.46649	11	25	15	0.79	0.33	0.43	0.57	-	yes	excluded; hard geometry fail; 1 severe clash; 19 protein contact clashes; high raw intra	Open pose
229	61.63328341318787	-0.473929	1.17179	15	27	16	0.84	0.33	0.29	0.57	-	yes	excluded; geometry warning; 24 clashes; 1 protein clash; high raw intra	Open pose
268	61.662645467542234	-0.274759	6.68605	7	22	13	0.68	0.11	0.14	0.14	-	yes	excluded; geometry warning; 26 clashes; 2 protein clashes; high raw intra	Open pose
237	61.92569724019516	-0.420573	-6.75059	12	23	13	0.68	0.22	0.43	0.43	-	yes	excluded; geometry warning; 28 clashes; 1 protein clash; high raw intra	Open pose
213	62.051282590090686	-0.430399	6.16249	8	24	14	0.74	0.33	0.57	0.71	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high raw intra	Open pose
221	62.11339506334698	-0.338249	-7.24603	9	22	16	0.84	0.22	0.43	0.43	-	yes	excluded; geometry warning; 27 clashes; 1 protein clash	Open pose
263	62.18589167643906	-0.343744	-4.48547	10	21	15	0.79	0.67	0.71	0.71	-	yes	excluded; geometry warning; 26 clashes; 2 protein clashes	Open pose
227	62.27318066743283	-0.404365	0.0422955	15	28	18	0.95	0.78	0.86	0.86	-	yes	excluded; geometry warning; 26 clashes; 2 protein clashes; high raw intra	Open pose
217	62.400655871167686	-0.448277	11.7588	7	25	16	0.84	0.44	0.57	0.57	-	yes	excluded; geometry warning; 23 clashes; 3 protein clashes; high raw intra	Open pose
273	62.416307247031284	-0.371725	5.40331	14	27	9	0.47	0.11	0.14	0.29	-	yes	excluded; geometry warning; 21 clashes; 3 protein clashes; high raw intra	Open pose
244	62.42626062576605	-0.354327	12.3759	10	24	14	0.74	0.56	0.71	0.71	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high raw intra	Open pose
224	62.54060826339657	-0.308986	-11.7444	13	20	14	0.74	0.56	0.71	0.71	-	yes	excluded; geometry warning; 27 clashes; 2 protein clashes	Open pose
267	62.63269154335252	-0.363919	-4.52305	11	28	9	0.47	0.22	0.29	0.43	-	yes	excluded; geometry warning; 25 clashes; 2 protein clashes; high raw intra	Open pose
242	62.63511938552801	-0.354994	6.34095	10	33	18	0.95	0.33	0.43	0.57	-	yes	excluded; geometry warning; 25 clashes; 2 protein clashes; high raw intra	Open pose
253	62.89841312460494	-0.363918	-11.6443	8	25	17	0.89	0.44	0.71	0.71	-	yes	excluded; geometry warning; 23 clashes; 4 protein clashes	Open pose
241	63.06494853205516	-0.350415	-4.56461	9	23	15	0.79	0.22	0.43	0.57	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes	Open pose
266	63.52357957373771	-0.257021	5.27417	5	22	10	0.53	0.11	0.14	0.29	-	yes	excluded; geometry warning; 31 clashes; 2 protein clashes; high raw intra	Open pose
216	63.67327735895965	-0.288489	-0.32678	10	17	12	0.63	0.22	0.29	0.29	-	yes	excluded; geometry warning; 29 clashes; 2 protein clashes	Open pose
240	63.73763200868575	-0.356695	3.85046	9	23	9	0.47	0.11	0.14	0.14	-	yes	excluded; geometry warning; 26 clashes; 4 protein clashes; high raw intra	Open pose
261	63.83232027849958	-0.392117	-18.3089	6	25	10	0.53	0.00	0.00	0.00	-	yes	excluded; geometry warning; 25 clashes; 3 protein clashes	Open pose
249	63.98731226102669	-0.341237	-3.22469	6	21	9	0.47	0.00	0.14	0.14	-	yes	excluded; geometry warning; 29 clashes; 3 protein clashes; high raw intra	Open pose
220	64.02433296977468	-0.325945	-16.8414	11	23	18	0.95	0.67	0.86	0.86	-	yes	excluded; geometry warning; 25 clashes; 4 protein clashes	Open pose
246	64.39993425843946	-0.42083	-19.5461	13	28	18	0.95	0.78	0.86	0.86	-	yes	excluded; geometry warning; 20 clashes; 5 protein clashes	Open pose
251	64.52447829838232	-0.279147	20.3753	12	17	12	0.63	0.22	0.43	0.43	-	yes	excluded; geometry warning; 26 clashes; 4 protein clashes; high raw intra	Open pose
264	64.58833619456587	-0.267177	27.1511	8	27	9	0.47	0.11	0.14	0.29	-	yes	excluded; geometry warning; 29 clashes; 3 protein clashes; high normalized intra	Open pose
225	64.70045661552997	-0.290952	-6.17014	9	23	10	0.53	0.33	0.43	0.43	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes	Open pose
257	64.74125717318422	-0.337537	-6.77748	10	25	11	0.58	0.11	0.14	0.29	-	yes	excluded; geometry warning; 23 clashes; 3 protein clashes	Open pose
258	64.77388660826242	-0.406521	-15.1722	12	27	15	0.79	0.56	0.57	0.57	-	yes	excluded; geometry warning; 29 clashes; 2 protein clashes	Open pose
228	65.11117100621945	-0.33731	15.1053	8	25	10	0.53	0.00	0.00	0.29	-	yes	excluded; geometry warning; 25 clashes; 2 protein clashes; high raw intra	Open pose
222	65.16822944820592	-0.303315	9.26643	10	24	10	0.53	0.11	0.29	0.43	-	yes	excluded; geometry warning; 22 clashes; 4 protein clashes; high raw intra	Open pose
255	65.21454793438417	-0.25523	13.3448	11	19	8	0.42	0.22	0.29	0.29	-	yes	excluded; geometry warning; 29 clashes; 4 protein clashes; high raw intra	Open pose
232	65.80987649974479	-0.466578	-9.79537	11	25	15	0.79	0.44	0.57	0.57	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high raw intra	Open pose
262	65.8227938223561	-0.388975	-10.6462	14	24	12	0.63	0.22	0.29	0.43	-	yes	excluded; hard geometry fail; 1 severe clash; 5 protein clashes	Open pose
218	65.93643929450515	-0.459633	0.824723	10	25	17	0.89	0.56	0.71	0.71	-	yes	excluded; geometry warning; 32 clashes; 3 protein clashes; high raw intra	Open pose
254	65.96106528304557	-0.340698	6.66344	11	23	9	0.47	0.11	0.29	0.29	-	yes	excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high raw intra	Open pose
235	66.01777733260269	-0.363859	-3.72442	12	25	9	0.47	0.22	0.43	0.43	-	yes	excluded; geometry warning; 25 clashes; 4 protein clashes; high raw intra	Open pose
239	66.1998224356813	-0.338063	-10.6739	10	23	11	0.58	0.00	0.29	0.29	-	yes	excluded; geometry warning; 29 clashes; 5 protein clashes	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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⚗ AI Structural Analysis

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OHD_TbNat_136

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis