Compound detail

SMILES: Cn1c(SCC(=O)N/N=C\c2ccc(O)c(O)c2)nc2ccccc21

Formula: C17H16N4O3S | MW: 356.4070000000001

LogP: 2.2269 | TPSA: 99.74000000000002

HBA/HBD: 6/3 | RotB: 5

InChIKey: YTUONBJKSAPACR-NVMNQCDNSA-N

Recognized patterns

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

Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Sulfide Imine

Ring system

Benzene ×2

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.887602	-
DOCK_BASE_INTER_RANK	-1.226250	-
DOCK_BASE_INTER_RANK	-0.771742	-
DOCK_BASE_INTER_RANK	-0.886933	-
DOCK_BASE_INTER_RANK	-0.730464	-
DOCK_BASE_INTER_RANK	-0.880396	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	9.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	5.734600	-
DOCK_FINAL_RANK	3.777153	-
DOCK_FINAL_RANK	3.300911	-
DOCK_FINAL_RANK	3.116018	-
DOCK_FINAL_RANK	4.344711	-
DOCK_FINAL_RANK	4.879979	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:GLN104	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLU138	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER136	1	-
DOCK_IFP::A:SER218	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:TYR98	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TYR46	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_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.677814	-
DOCK_MAX_CLASH_OVERLAP	0.633963	-
DOCK_MAX_CLASH_OVERLAP	0.633977	-
DOCK_MAX_CLASH_OVERLAP	0.634265	-
DOCK_MAX_CLASH_OVERLAP	0.634268	-
DOCK_MAX_CLASH_OVERLAP	0.634007	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	12	-
DOCK_POSE_COUNT	12	-
DOCK_POSE_COUNT	12	-
DOCK_POSE_COUNT	12	-
DOCK_POSE_COUNT	12	-
DOCK_PRE_RANK	4.487659	-
DOCK_PRE_RANK	2.867154	-
DOCK_PRE_RANK	2.405436	-
DOCK_PRE_RANK	2.450676	-
DOCK_PRE_RANK	3.425235	-
DOCK_PRE_RANK	3.175224	-
DOCK_PRIMARY_POSE_ID	10275	-
DOCK_PRIMARY_POSE_ID	15014	-
DOCK_PRIMARY_POSE_ID	22782	-
DOCK_PRIMARY_POSE_ID	25254	-
DOCK_PRIMARY_POSE_ID	49662	-
DOCK_PRIMARY_POSE_ID	52715	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T06	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T08	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T11	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T12	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T21	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:ASN125;A:GLN124;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:SER218;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:GLN104;A:GLU138;A:HIS105;A:HIS141;A:MET101;A:SER136;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER395;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	O=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1	-
DOCK_SCORE	-21.105100	-
DOCK_SCORE	-32.223400	-
DOCK_SCORE	-20.528400	-
DOCK_SCORE	-22.642600	-
DOCK_SCORE	-17.643100	-
DOCK_SCORE	-23.207700	-
DOCK_SCORE_INTER	-22.190000	-
DOCK_SCORE_INTER	-30.656200	-
DOCK_SCORE_INTER	-19.293600	-
DOCK_SCORE_INTER	-22.173300	-
DOCK_SCORE_INTER	-18.261600	-
DOCK_SCORE_INTER	-22.009900	-
DOCK_SCORE_INTER_KCAL	-5.299993	-
DOCK_SCORE_INTER_KCAL	-7.322111	-
DOCK_SCORE_INTER_KCAL	-4.608199	-
DOCK_SCORE_INTER_KCAL	-5.296004	-
DOCK_SCORE_INTER_KCAL	-4.361710	-
DOCK_SCORE_INTER_KCAL	-5.256977	-
DOCK_SCORE_INTER_NORM	-0.887602	-
DOCK_SCORE_INTER_NORM	-1.226250	-
DOCK_SCORE_INTER_NORM	-0.771742	-
DOCK_SCORE_INTER_NORM	-0.886933	-
DOCK_SCORE_INTER_NORM	-0.730464	-
DOCK_SCORE_INTER_NORM	-0.880396	-
DOCK_SCORE_INTRA	1.084960	-
DOCK_SCORE_INTRA	-1.567150	-
DOCK_SCORE_INTRA	-1.234820	-
DOCK_SCORE_INTRA	-0.830906	-
DOCK_SCORE_INTRA	0.618520	-
DOCK_SCORE_INTRA	-1.197830	-
DOCK_SCORE_INTRA_KCAL	0.259138	-
DOCK_SCORE_INTRA_KCAL	-0.374308	-
DOCK_SCORE_INTRA_KCAL	-0.294932	-
DOCK_SCORE_INTRA_KCAL	-0.198459	-
DOCK_SCORE_INTRA_KCAL	0.147731	-
DOCK_SCORE_INTRA_KCAL	-0.286097	-
DOCK_SCORE_INTRA_NORM	0.043398	-
DOCK_SCORE_INTRA_NORM	-0.062686	-
DOCK_SCORE_INTRA_NORM	-0.049393	-
DOCK_SCORE_INTRA_NORM	-0.033236	-
DOCK_SCORE_INTRA_NORM	0.024741	-
DOCK_SCORE_INTRA_NORM	-0.047913	-
DOCK_SCORE_KCAL	-5.040869	-
DOCK_SCORE_KCAL	-7.696430	-
DOCK_SCORE_KCAL	-4.903126	-
DOCK_SCORE_KCAL	-5.408094	-
DOCK_SCORE_KCAL	-4.213984	-
DOCK_SCORE_KCAL	-5.543066	-
DOCK_SCORE_NORM	-0.844203	-
DOCK_SCORE_NORM	-1.288940	-
DOCK_SCORE_NORM	-0.821135	-
DOCK_SCORE_NORM	-0.905705	-
DOCK_SCORE_NORM	-0.705723	-
DOCK_SCORE_NORM	-0.928309	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.361603	-
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	0.014464	-
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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T06_top1000.sdf	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FILE	results_T11_top1000.sdf	-
DOCK_SOURCE_FILE	results_T12_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FILE	results_T21_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H16N4O3S	-
DOCK_SOURCE_FORMULA	C17H16N4O3S	-
DOCK_SOURCE_FORMULA	C17H16N4O3S	-
DOCK_SOURCE_FORMULA	C17H16N4O3S	-
DOCK_SOURCE_FORMULA	C17H16N4O3S	-
DOCK_SOURCE_FORMULA	C17H16N4O3S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_LOGP	2.226900	-
DOCK_SOURCE_LOGP	3.067200	-
DOCK_SOURCE_LOGP	3.067200	-
DOCK_SOURCE_LOGP	2.226900	-
DOCK_SOURCE_LOGP	2.226900	-
DOCK_SOURCE_LOGP	3.067200	-
DOCK_SOURCE_MW	356.407000	-
DOCK_SOURCE_MW	356.407000	-
DOCK_SOURCE_MW	356.407000	-
DOCK_SOURCE_MW	356.407000	-
DOCK_SOURCE_MW	356.407000	-
DOCK_SOURCE_MW	356.407000	-
DOCK_SOURCE_NAME	Z56821211	-
DOCK_SOURCE_NAME	Z56821211	-
DOCK_SOURCE_NAME	Z56821211	-
DOCK_SOURCE_NAME	Z56821211	-
DOCK_SOURCE_NAME	Z56821211	-
DOCK_SOURCE_NAME	Z56821211	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	99.740000	-
DOCK_SOURCE_TPSA	103.230000	-
DOCK_SOURCE_TPSA	103.230000	-
DOCK_SOURCE_TPSA	99.740000	-
DOCK_SOURCE_TPSA	99.740000	-
DOCK_SOURCE_TPSA	103.230000	-
DOCK_STRAIN_DELTA	32.782350	-
DOCK_STRAIN_DELTA	27.166652	-
DOCK_STRAIN_DELTA	26.924589	-
DOCK_STRAIN_DELTA	23.089026	-
DOCK_STRAIN_DELTA	27.324601	-
DOCK_STRAIN_DELTA	40.412576	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T06	-
DOCK_TARGET	T08	-
DOCK_TARGET	T11	-
DOCK_TARGET	T12	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
EXACT_MASS	356.094311372	Da
FORMULA	C17H16N4O3S	-
HBA	6	-
HBD	3	-
LOGP	2.2269	-
MOL_WEIGHT	356.4070000000001	g/mol
QED_SCORE	0.2817036490032767	-
ROTATABLE_BONDS	5	-
TPSA	99.74000000000002	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
T12	T12	dockmulti_91311c650f2e_T12	12 native pose available	3.1160178135448215	-22.6426	10	0.62	-	Best pose
T11	T11	dockmulti_91311c650f2e_T11	12 native pose available	3.3009109990344334	-20.5284	12	0.67	-	Best pose
T08	T08	dockmulti_91311c650f2e_T08	12 native pose available	3.777153167833981	-32.2234	9	0.47	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	12 native pose available	4.344710715062578	-17.6431	6	0.75	-	Best pose
T21	T21	dockmulti_91311c650f2e_T21	12 native pose available	4.879978694211175	-23.2077	11	0.79	-	Best pose
T06	T06	dockmulti_91311c650f2e_T06	6 native pose available	5.734600080634052	-21.1051	16	0.76	-	Best pose

T12 — T12 12 poses · report dockmulti_91311c650f2e_T12

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
2311	3.1160178135448215	-0.886933	-22.6426	7	16	10	0.62	0.17	0.30	0.40	-	no	geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 23.1	Open pose
2305	4.470993821215696	-0.99533	-23.013	7	18	15	0.94	0.33	0.40	0.40	-	no	geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 28.1	Open pose
2310	4.597825653045845	-0.989786	-22.1634	12	18	16	1.00	0.50	0.50	0.50	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 22.9	Open pose
2309	5.477613354378612	-1.03386	-26.0639	6	18	15	0.94	0.42	0.30	0.40	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 23.2	Open pose
2315	5.979751350531798	-0.884627	-22.3851	7	15	12	0.75	0.42	0.40	0.40	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.5	Open pose
2308	6.253153426214822	-1.02266	-22.0713	9	16	13	0.81	0.42	0.40	0.50	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.5	Open pose
2313	6.32676712506526	-0.895484	-25.3707	4	15	12	0.75	0.25	0.20	0.30	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 27.1	Open pose
2312	6.46196982380152	-1.04999	-26.7339	15	14	14	0.88	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 22.9	Open pose
2304	6.74018410209604	-1.0249	-25.1927	15	16	15	0.94	0.58	0.70	0.70	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 25.4	Open pose
2307	7.834922109443684	-1.00004	-23.4627	8	17	15	0.94	0.25	0.30	0.50	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 26.1	Open pose
2314	7.971473461198626	-1.02376	-26.8634	10	14	14	0.88	0.67	0.70	0.70	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 24.8	Open pose
2306	8.639403580829127	-1.0718	-26.3483	8	13	13	0.81	0.50	0.50	0.50	-	yes	excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 20.4	Open pose

T11 — T11 12 poses · report dockmulti_91311c650f2e_T11

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
2266	3.3009109990344334	-0.771742	-20.5284	1	16	12	0.67	0.20	0.20	0.25	-	no	geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 26.9	Open pose
2259	3.492922341685937	-1.01448	-23.3759	5	16	14	0.78	0.80	0.80	1.00	-	no	geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 24.5	Open pose
2263	6.083585839561213	-0.878106	-20.4949	6	18	13	0.72	0.60	0.60	0.75	-	no	geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 38.1	Open pose
2262	7.307116047334361	-0.863164	-17.675	7	14	12	0.67	0.60	0.60	0.75	-	no	geometry warning; 12 clashes; 15 protein contact clashes; high strain Δ 29.7	Open pose
2255	5.063279742676437	-1.1021	-24.3015	6	20	13	0.72	0.60	0.60	0.75	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 24.8	Open pose
2257	6.5516031034154665	-1.05698	-23.3432	6	19	13	0.72	0.80	0.80	1.00	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 25.2	Open pose
2256	6.680921284901709	-0.903	-21.0665	7	12	12	0.67	0.60	0.60	0.50	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 23.6	Open pose
2261	6.981018977518304	-0.792255	-17.5074	7	11	11	0.61	0.20	0.20	0.50	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 21.7	Open pose
2258	7.417414384316499	-0.904906	-23.6753	4	14	13	0.72	0.00	0.20	0.25	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.0	Open pose
2264	8.277005922310831	-0.777174	-19.5024	4	13	13	0.72	0.40	0.40	0.25	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 26.1	Open pose
2265	8.43094888666997	-0.862862	-22.3796	4	19	13	0.72	0.60	0.60	0.75	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 28.2	Open pose
2260	8.853529583101354	-0.943679	-23.8904	7	12	12	0.67	0.60	0.60	0.50	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 28.3	Open pose

T08 — T08 12 poses · report dockmulti_91311c650f2e_T08

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
2161	3.777153167833981	-1.22625	-32.2234	6	12	9	0.47	0.17	0.20	0.40	-	no	geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 27.2	Open pose
2156	4.318860691653812	-1.10504	-24.376	10	16	15	0.79	0.83	0.80	0.80	-	no	geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 42.0	Open pose
2160	4.322382833842899	-0.93102	-23.8202	3	10	8	0.42	0.33	0.40	0.40	-	no	geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 27.2	Open pose
2158	5.299620021190572	-1.06324	-26.2372	4	11	11	0.58	0.00	0.40	0.40	-	no	geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 41.4	Open pose
2151	5.195975268662219	-1.34677	-33.3538	9	12	12	0.63	0.33	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 26.4	Open pose
2159	5.40268606994125	-1.29394	-35.4595	11	12	12	0.63	0.83	0.80	0.80	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.7	Open pose
2150	6.131784139044379	-1.24027	-29.2668	7	14	12	0.63	0.50	0.40	0.40	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.8	Open pose
2157	6.538367177117299	-1.16091	-27.1125	9	10	8	0.42	0.33	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.9	Open pose
2154	7.310304338966226	-1.22813	-30.2025	6	17	13	0.68	0.00	0.00	0.20	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 20.0	Open pose
2155	8.164723108494345	-1.31131	-28.3773	11	12	9	0.47	0.50	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 29.9	Open pose
2152	8.351732031733214	-1.13325	-23.3181	6	20	15	0.79	0.00	0.00	0.20	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.3	Open pose
2153	14.599240275093354	-1.35261	-34.5795	9	20	15	0.79	0.33	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 5 protein clashes; high strain Δ 24.5	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
2697	4.344710715062578	-0.730464	-17.6431	6	9	6	0.75	0.00	0.00	0.00	-	no	geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 27.3	Open pose
2698	6.149446255315745	-0.83098	-16.2148	7	13	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 34.7	Open pose
2699	6.164468345883977	-0.769068	-20.0701	6	8	7	0.88	1.00	1.00	1.00	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 25.8	Open pose
2692	6.644502878033865	-0.959593	-23.3189	11	13	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 22.7	Open pose
2694	6.881891542076934	-0.883578	-19.5865	12	12	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 21.4	Open pose
2703	6.995927191212025	-0.661673	-17.0396	6	11	8	1.00	0.00	0.00	0.00	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.1	Open pose
2696	7.584661773215487	-0.843895	-17.9195	11	12	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 26.0	Open pose
2693	8.575683290247046	-0.809478	-18.0789	5	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 32.8	Open pose
2695	8.60181508740786	-0.703152	-18.86	4	7	5	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.1	Open pose
2702	9.540798408787307	-0.711734	-16.7331	10	11	5	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 28.6	Open pose
2700	9.721043821260514	-0.728871	-17.9387	6	9	5	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 24.9	Open pose
2701	10.668134058355779	-0.712771	-20.9607	7	7	6	0.75	1.00	1.00	1.00	-	yes	excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 25.3	Open pose

T21 — T21 12 poses · report dockmulti_91311c650f2e_T21

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
2859	4.879978694211175	-0.880396	-23.2077	8	14	11	0.79	0.33	0.44	0.38	-	no	geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 40.4	Open pose
2850	5.0745845199948105	-0.982715	-23.1512	7	17	13	0.93	0.33	0.44	0.62	-	no	geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 37.6	Open pose
2848	5.116912139779588	-0.947626	-21.9115	5	16	12	0.86	0.25	0.33	0.50	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 18.8	Open pose
2852	5.763934587842371	-0.866719	-22.7731	12	13	12	0.86	0.67	0.67	0.62	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 22.0	Open pose
2851	6.488641715437596	-0.92096	-22.0458	11	15	13	0.93	0.50	0.67	0.75	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 23.1	Open pose
2858	7.038083433074646	-0.920466	-22.9527	8	15	13	0.93	0.33	0.44	0.62	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 23.8	Open pose
2855	7.078355801420884	-0.881968	-21.8367	10	15	13	0.93	0.58	0.67	0.75	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.0	Open pose
2857	7.743810824877735	-0.806387	-22.4972	6	13	10	0.71	0.33	0.33	0.38	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 32.5	Open pose
2853	8.074202097217492	-0.991814	-24.7565	11	13	12	0.86	0.50	0.67	0.75	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 38.5	Open pose
2849	8.283082621764063	-0.969465	-22.2867	12	16	13	0.93	0.42	0.56	0.50	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 34.2	Open pose
2856	8.434280091431093	-0.937641	-18.4193	7	15	13	0.93	0.42	0.56	0.75	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 37.1	Open pose
2854	8.88911229689764	-1.08342	-24.739	13	17	13	0.93	0.58	0.67	0.75	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.6	Open pose

T06 — T06 6 poses · report dockmulti_91311c650f2e_T06

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
1696	5.734600080634052	-0.887602	-21.1051	8	18	16	0.76	1.00	1.00	1.00	-	no	geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 32.8	Open pose
1693	4.634466718800378	-0.86528	-21.1269	0	17	15	0.71	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 22.0	Open pose
1694	4.941961333195032	-0.854215	-18.6867	4	17	14	0.67	0.40	0.25	0.25	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 24.0	Open pose
1698	6.978943285099711	-0.809757	-19.7782	2	16	11	0.52	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 23.9	Open pose
1695	7.127794819314914	-0.916337	-18.5209	1	15	13	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 36.4	Open pose
1697	7.352398777778258	-0.861217	-18.4317	5	16	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 31.3	Open pose

Heterocycles & Functional Groups

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

Loading PharmaFP-250 analysis…

Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.

Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.

Edit compound

Z56821211

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