Compound detail

SMILES: COCC/[NH+]=c1\scc(-c2cccs2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H18N3O4S2+ | MW: 392.48200000000014

LogP: 0.9047999999999998 | TPSA: 101.18

HBA/HBD: 7/4 | RotB: 6

InChIKey: RFMNRVRJCACEGK-WYGGCRADSA-O

Recognized patterns

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

Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine Ether

Ring system

Benzene Thiophene Thiazole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.732566	-
DOCK_BASE_INTER_RANK	-0.720600	-
DOCK_BASE_INTER_RANK	-0.844356	-
DOCK_BASE_INTER_RANK	-0.554023	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	5.000000	-
DOCK_CLASH_COUNT	5.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	7.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	2.607102	-
DOCK_FINAL_RANK	3.530231	-
DOCK_FINAL_RANK	3.917290	-
DOCK_FINAL_RANK	3.886997	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA111	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASN112	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY235	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE170	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO113	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.606282	-
DOCK_MAX_CLASH_OVERLAP	0.606190	-
DOCK_MAX_CLASH_OVERLAP	0.610803	-
DOCK_MAX_CLASH_OVERLAP	0.606325	-
DOCK_POSE_COUNT	28	-
DOCK_POSE_COUNT	28	-
DOCK_POSE_COUNT	28	-
DOCK_POSE_COUNT	12	-
DOCK_PRE_RANK	1.183682	-
DOCK_PRE_RANK	1.984662	-
DOCK_PRE_RANK	2.021343	-
DOCK_PRE_RANK	2.193057	-
DOCK_PRIMARY_POSE_ID	2774	-
DOCK_PRIMARY_POSE_ID	27154	-
DOCK_PRIMARY_POSE_ID	29943	-
DOCK_PRIMARY_POSE_ID	49106	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T02	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T13	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ASN112;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER395;A:THR397	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCORE	-18.819700	-
DOCK_SCORE	-24.102200	-
DOCK_SCORE	-19.115300	-
DOCK_SCORE	-16.662300	-
DOCK_SCORE_INTER	-19.046700	-
DOCK_SCORE_INTER	-18.735600	-
DOCK_SCORE_INTER	-21.953300	-
DOCK_SCORE_INTER	-14.404600	-
DOCK_SCORE_INTER_KCAL	-4.549228	-
DOCK_SCORE_INTER_KCAL	-4.474923	-
DOCK_SCORE_INTER_KCAL	-5.243458	-
DOCK_SCORE_INTER_KCAL	-3.440481	-
DOCK_SCORE_INTER_NORM	-0.732566	-
DOCK_SCORE_INTER_NORM	-0.720600	-
DOCK_SCORE_INTER_NORM	-0.844356	-
DOCK_SCORE_INTER_NORM	-0.554023	-
DOCK_SCORE_INTRA	0.226993	-
DOCK_SCORE_INTRA	-5.366600	-
DOCK_SCORE_INTRA	2.837930	-
DOCK_SCORE_INTRA	-2.257640	-
DOCK_SCORE_INTRA_KCAL	0.054216	-
DOCK_SCORE_INTRA_KCAL	-1.281791	-
DOCK_SCORE_INTRA_KCAL	0.677828	-
DOCK_SCORE_INTRA_KCAL	-0.539228	-
DOCK_SCORE_INTRA_NORM	0.008731	-
DOCK_SCORE_INTRA_NORM	-0.206408	-
DOCK_SCORE_INTRA_NORM	0.109151	-
DOCK_SCORE_INTRA_NORM	-0.086832	-
DOCK_SCORE_KCAL	-4.495010	-
DOCK_SCORE_KCAL	-5.756714	-
DOCK_SCORE_KCAL	-4.565613	-
DOCK_SCORE_KCAL	-3.979724	-
DOCK_SCORE_NORM	-0.723836	-
DOCK_SCORE_NORM	-0.927008	-
DOCK_SCORE_NORM	-0.735205	-
DOCK_SCORE_NORM	-0.640856	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T13_top1000.sdf	-
DOCK_SOURCE_FILE	results_T14_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H18N3O4S2+	-
DOCK_SOURCE_FORMULA	C17H18N3O4S2+	-
DOCK_SOURCE_FORMULA	C17H18N3O4S2+	-
DOCK_SOURCE_FORMULA	C17H18N3O4S2+	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	0.904800	-
DOCK_SOURCE_LOGP	0.904800	-
DOCK_SOURCE_LOGP	0.904800	-
DOCK_SOURCE_LOGP	0.904800	-
DOCK_SOURCE_MW	392.482000	-
DOCK_SOURCE_MW	392.482000	-
DOCK_SOURCE_MW	392.482000	-
DOCK_SOURCE_MW	392.482000	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	101.180000	-
DOCK_SOURCE_TPSA	101.180000	-
DOCK_SOURCE_TPSA	101.180000	-
DOCK_SOURCE_TPSA	101.180000	-
DOCK_STRAIN_DELTA	35.723664	-
DOCK_STRAIN_DELTA	37.759479	-
DOCK_STRAIN_DELTA	43.599122	-
DOCK_STRAIN_DELTA	40.232337	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
DOCK_TARGET	T20	-
EXACT_MASS	392.07332447608997	Da
FORMULA	C17H18N3O4S2+	-
HBA	7	-
HBD	4	-
LOGP	0.9047999999999998	-
MOL_WEIGHT	392.48200000000014	g/mol
QED_SCORE	0.28447640620662157	-
ROTATABLE_BONDS	6	-
TPSA	101.18	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
T02	T02	dockmulti_91311c650f2e_T02	28 native pose available	2.6071016973128147	-18.8197	15	0.71	-	Best pose
T13	T13	dockmulti_91311c650f2e_T13	28 native pose available	3.5302308448973934	-24.1022	9	0.47	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	12 native pose available	3.886996885900184	-16.6623	6	0.75	-	Best pose
T14	T14	dockmulti_91311c650f2e_T14	28 native pose available	3.9172899123036684	-19.1153	8	0.53	-	Best pose

T02 — T02 28 poses · report dockmulti_91311c650f2e_T02

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
2774	2.6071016973128147	-0.732566	-18.8197	2	15	15	0.71	0.00	0.00	0.00	-	no	geometry warning; 5 clashes; 2 protein contact clashes; high strain Δ 35.7	Open pose
2767	3.043259359015903	-0.920843	-21.8226	4	18	18	0.86	0.20	0.20	0.20	-	no	geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 31.8	Open pose
2755	3.6935380066349284	-1.03463	-30.9795	4	18	18	0.86	0.20	0.20	0.20	-	no	geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 39.7	Open pose
2771	3.8444171069877404	-0.798029	-22.0375	2	16	16	0.76	0.20	0.20	0.20	-	no	geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 31.3	Open pose
2759	4.330106177134129	-0.719901	-21.6255	1	16	16	0.76	0.20	0.20	0.20	-	no	geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 46.1	Open pose
2758	4.544706265333833	-0.828753	-19.5171	1	18	18	0.86	0.00	0.00	0.00	-	no	geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 50.8	Open pose
2778	4.373637050072812	-0.728954	-17.5542	2	16	16	0.76	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 34.6	Open pose
2779	5.228544836521466	-0.829371	-24.2926	2	19	19	0.90	0.20	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 42.3	Open pose
2766	5.29238849630405	-0.742124	-16.9107	1	19	18	0.86	0.00	0.00	0.00	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 32.8	Open pose
2769	6.5354650675172605	-1.08705	-27.5681	5	18	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.4	Open pose
2763	6.587491967346873	-0.847382	-14.5429	5	19	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 27.3	Open pose
2754	6.819569547147929	-0.771305	-22.7871	6	15	10	0.48	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 33.2	Open pose
2753	7.301954066434254	-1.13938	-26.4208	6	20	16	0.76	0.00	0.20	0.20	-	yes	excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 34.7	Open pose
2775	7.595309048362045	-0.780267	-14.0936	7	16	16	0.76	0.20	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 57.5	Open pose
2761	7.7634006147588766	-1.12251	-29.591	5	20	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.7	Open pose
2768	8.013049620037748	-1.15427	-33.2433	6	19	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 46.4	Open pose
2756	8.22214990598928	-1.0719	-28.6593	4	19	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 39.4	Open pose
2760	8.58265220347153	-1.06629	-29.8852	5	19	15	0.71	0.20	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 42.2	Open pose
2776	9.282417342363795	-0.995038	-27.1543	4	18	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 44.6	Open pose
2764	9.453516133029156	-0.988319	-28.6449	5	18	15	0.71	0.20	0.40	0.40	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 30.4	Open pose
2773	9.676659989562824	-1.01548	-22.7488	5	19	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 61.5	Open pose
2762	56.99808922097899	-0.820239	-19.1365	1	16	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2770	57.12034028071646	-0.806544	-18.5244	5	16	13	0.62	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2757	57.35105253464508	-1.05417	-23.4664	6	20	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2772	57.53749155297208	-1.02988	-26.5073	6	18	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
2777	57.53960804935506	-0.973574	-24.2313	4	20	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2765	58.37710793801056	-1.06523	-29.7239	4	19	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes	Open pose
2752	60.31182670960422	-0.982251	-25.2332	5	22	17	0.81	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 4 protein clashes	Open pose

T13 — T13 28 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
1705	3.5302308448973934	-0.7206	-24.1022	10	15	9	0.47	0.00	0.00	0.00	-	no	geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 37.8	Open pose
1692	5.09623530851213	-0.944614	-22.9221	7	18	17	0.89	0.56	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.8	Open pose
1697	5.549992501568688	-0.730968	-20.5503	9	17	13	0.68	0.33	0.57	0.57	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 28.1	Open pose
1685	5.8228107807196725	-0.906285	-20.8001	7	14	14	0.74	0.33	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 32.3	Open pose
1687	5.865011090321273	-0.967407	-20.8516	8	19	15	0.79	0.56	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 50.5	Open pose
1693	5.901892381604285	-0.801672	-22.4015	9	17	17	0.89	0.56	0.43	0.57	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.4	Open pose
1691	6.073481710408983	-0.965606	-28.698	9	14	13	0.68	0.44	0.43	0.57	-	yes	excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 45.4	Open pose
1696	6.20164003677062	-0.925098	-24.2708	9	17	15	0.79	0.44	0.43	0.71	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 30.7	Open pose
1686	6.216009215746908	-0.86757	-31.787	11	14	12	0.63	0.22	0.29	0.29	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 35.8	Open pose
1684	6.354901797197911	-1.10219	-28.6303	8	18	14	0.74	0.44	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.2	Open pose
1702	6.702807715950843	-0.672772	-19.5192	8	12	10	0.53	0.33	0.29	0.57	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 28.2	Open pose
1706	6.844804792626528	-0.687979	-21.0388	9	15	9	0.47	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 46.5	Open pose
1695	6.962955740347526	-0.954648	-27.1629	8	16	13	0.68	0.44	0.43	0.71	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 36.9	Open pose
1701	6.993990717855353	-0.805938	-17.0745	7	13	10	0.53	0.33	0.43	0.43	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 27.2	Open pose
1690	7.059449188071679	-0.847979	-21.4483	8	18	16	0.84	0.44	0.29	0.43	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 32.3	Open pose
1710	7.350017526388442	-0.848401	-24.2085	10	16	9	0.47	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 41.3	Open pose
1700	7.679708311049689	-1.0146	-20.0081	10	16	13	0.68	0.56	0.57	0.57	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 40.8	Open pose
1704	7.851455751950241	-0.975115	-21.7503	7	18	16	0.84	0.44	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 49.5	Open pose
1688	8.173270262275334	-1.16114	-26.1024	7	22	16	0.84	0.33	0.43	0.43	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 46.3	Open pose
1707	8.894715974025228	-1.0055	-25.8593	7	19	13	0.68	0.33	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 46.3	Open pose
1708	9.62860652932097	-1.06071	-24.552	9	17	14	0.74	0.44	0.43	0.57	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 50.6	Open pose
1694	56.071052026761535	-0.866613	-22.516	8	12	11	0.58	0.33	0.43	0.57	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
1683	56.15102939473227	-1.09015	-22.8865	11	16	14	0.74	0.56	0.57	0.57	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes	Open pose
1699	56.54518855037415	-0.93691	-22.2314	13	17	15	0.79	0.67	0.57	0.57	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
1698	56.87722844753857	-0.869909	-20.8759	11	16	12	0.63	0.56	0.86	0.86	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
1689	57.217431507740116	-0.936204	-23.0634	10	15	14	0.74	0.44	0.43	0.71	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes	Open pose
1703	57.27191929650162	-0.906345	-15.9106	9	16	14	0.74	0.44	0.43	0.57	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
1709	57.98549485933978	-0.752307	-20.8675	11	15	14	0.74	0.44	0.43	0.71	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose

T20 — T20 12 poses · report dockmulti_91311c650f2e_T20

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
2141	3.886996885900184	-0.554023	-16.6623	5	7	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 40.2	Open pose
2138	4.072249466583361	-0.673148	-18.1887	6	9	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 43.3	Open pose
2143	4.723422078008853	-0.679012	-20.654	7	7	5	0.62	0.00	0.00	0.00	-	no	geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 33.0	Open pose
2140	5.652461337795636	-0.679996	-16.8442	6	12	7	0.88	0.50	1.00	1.00	-	no	geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 48.1	Open pose
2136	6.131945169420289	-0.665958	-14.0307	6	12	7	0.88	0.50	1.00	1.00	-	no	geometry warning; 5 clashes; 11 protein contact clashes; high strain Δ 46.7	Open pose
2142	5.944674825148249	-0.40971	-12.409	4	9	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 49.2	Open pose
2135	6.054462555563564	-0.726783	-16.2907	5	11	8	1.00	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 54.7	Open pose
2146	7.042654974000133	-0.36678	-12.4474	2	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 47.9	Open pose
2145	8.314350717116069	-0.47186	-13.1627	6	7	6	0.75	1.00	1.00	1.00	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 39.0	Open pose
2137	54.43384590937759	-0.624779	-15.5523	6	8	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash	Open pose
2139	54.5644272713566	-0.679667	-16.0856	5	8	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
2144	57.52609822784926	-0.605944	-14.0422	7	8	5	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes	Open pose

T14 — T14 28 poses · report dockmulti_91311c650f2e_T14

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
1922	3.9172899123036684	-0.844356	-19.1153	5	11	8	0.53	0.17	0.20	0.20	-	no	geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 43.6	Open pose
1918	4.429192941165243	-0.621166	-18.996	5	13	9	0.60	0.17	0.40	0.40	-	no	geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 34.1	Open pose
1940	5.226500135725851	-0.849729	-21.7423	10	13	8	0.53	0.33	0.40	0.60	-	no	geometry warning; 5 clashes; 10 protein contact clashes; high strain Δ 41.0	Open pose
1935	5.37606364987485	-0.586332	-14.9979	8	9	6	0.40	0.00	0.20	0.20	-	no	geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 41.8	Open pose
1917	5.853059892788885	-1.00476	-26.4474	10	11	8	0.53	0.17	0.20	0.40	-	no	geometry warning; 4 clashes; 14 protein contact clashes; high strain Δ 38.7	Open pose
1916	5.880275271154012	-0.9513	-20.5745	9	10	7	0.47	0.17	0.20	0.40	-	no	geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 45.4	Open pose
1932	6.1087873992282935	-0.752113	-20.5884	7	13	9	0.60	0.00	0.20	0.20	-	no	geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 41.1	Open pose
1929	5.336910895248899	-0.900687	-24.5388	8	12	9	0.60	0.17	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 24.1	Open pose
1931	5.504624231542808	-0.492784	-16.9986	8	13	6	0.40	0.33	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.1	Open pose
1943	5.848825450139108	-0.552828	-17.5549	6	13	9	0.60	0.33	0.40	0.40	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 35.1	Open pose
1930	6.007825182608521	-0.630145	-17.4724	7	8	6	0.40	0.33	0.40	0.60	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.7	Open pose
1941	6.207522443024847	-0.776999	-19.4101	9	10	7	0.47	0.33	0.40	0.40	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 37.5	Open pose
1925	6.2976539341240105	-0.817986	-23.8435	8	9	8	0.53	0.17	0.20	0.40	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 22.6	Open pose
1937	6.606120486184705	-0.775708	-18.4828	10	10	8	0.53	0.33	0.40	0.60	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.6	Open pose
1933	6.733027134023812	-0.879349	-23.4289	9	10	5	0.33	0.17	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 41.7	Open pose
1936	6.857768024183146	-0.7717	-18.0943	8	13	9	0.60	0.17	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 53.6	Open pose
1926	6.895521163543791	-0.815707	-22.5476	9	12	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 23.5	Open pose
1939	7.1976117843279885	-0.830476	-21.3115	7	11	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 53.2	Open pose
1920	7.785992719383989	-0.87187	-24.6168	8	10	7	0.47	0.33	0.40	0.40	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 52.7	Open pose
1927	7.9406717956897515	-0.574898	-13.8404	8	10	5	0.33	0.00	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 42.2	Open pose
1921	8.22002918879549	-0.928184	-23.4568	9	11	8	0.53	0.33	0.40	0.60	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 46.1	Open pose
1928	54.975295602353285	-0.628645	-21.0362	8	8	7	0.47	0.33	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash	Open pose
1919	55.07691187846655	-0.583943	-23.7926	7	10	4	0.27	0.00	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
1942	55.10090857977347	-0.72027	-20.0127	5	10	6	0.40	0.33	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
1934	56.069267770304755	-0.566532	-12.581	7	13	8	0.53	0.33	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
1923	56.25209734428218	-0.508859	-18.244	7	11	5	0.33	0.17	0.20	0.40	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes	Open pose
1924	56.343861335669175	-0.990874	-29.7135	7	12	9	0.60	0.17	0.20	0.40	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
1938	56.69157104230949	-0.769926	-21.8995	8	12	7	0.47	0.17	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose

Heterocycles & Functional Groups

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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

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3D Conformer

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

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Z56935963

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

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