Compound detail

SMILES: Cc1cc(C)c2c(c1C)O[C@@](C)(c1cn(CCc3cc(O)cc(O)c3)nn1)CN2

Formula: C22H26N4O3 | MW: 394.47500000000014

LogP: 3.5769600000000015 | TPSA: 92.43

HBA/HBD: 6/3 | RotB: 4

InChIKey: JVZOFUYMDWIPFJ-JOCHJYFZSA-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

Resorcinol H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Phenol ×2 Aryl ether Ether

Ring system

Benzene ×2 Benzomorpholine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.884212	-
DOCK_BASE_INTER_RANK	-1.179980	-
DOCK_BASE_INTER_RANK	-0.918954	-
DOCK_BASE_INTER_RANK	-0.960144	-
DOCK_BASE_INTER_RANK	-0.951026	-
DOCK_BASE_INTER_RANK	-0.950828	-
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	11.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	0.843474	-
DOCK_FINAL_RANK	2.631658	-
DOCK_FINAL_RANK	2.677237	-
DOCK_FINAL_RANK	3.057785	-
DOCK_FINAL_RANK	3.191084	-
DOCK_FINAL_RANK	3.795382	-
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:ALA10	1	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASN193	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE180	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER218	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:SER44	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::D:HIS267	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	0.627190	-
DOCK_MAX_CLASH_OVERLAP	0.627140	-
DOCK_MAX_CLASH_OVERLAP	0.627234	-
DOCK_MAX_CLASH_OVERLAP	0.627257	-
DOCK_MAX_CLASH_OVERLAP	0.627167	-
DOCK_MAX_CLASH_OVERLAP	0.627165	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	0.819804	-
DOCK_PRE_RANK	2.601745	-
DOCK_PRE_RANK	2.655566	-
DOCK_PRE_RANK	3.037073	-
DOCK_PRE_RANK	3.157367	-
DOCK_PRE_RANK	3.778636	-
DOCK_PRIMARY_POSE_ID	312	-
DOCK_PRIMARY_POSE_ID	4306	-
DOCK_PRIMARY_POSE_ID	5630	-
DOCK_PRIMARY_POSE_ID	6274	-
DOCK_PRIMARY_POSE_ID	7005	-
DOCK_PRIMARY_POSE_ID	13800	-
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	selection_import_t01	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE180;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR71;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1	-
DOCK_SCORE	-23.938000	-
DOCK_SCORE	-30.769400	-
DOCK_SCORE	-25.215400	-
DOCK_SCORE	-24.384300	-
DOCK_SCORE	-21.920000	-
DOCK_SCORE	-25.627800	-
DOCK_SCORE_INTER	-25.642100	-
DOCK_SCORE_INTER	-34.219500	-
DOCK_SCORE_INTER	-26.649700	-
DOCK_SCORE_INTER	-27.844200	-
DOCK_SCORE_INTER	-27.579800	-
DOCK_SCORE_INTER	-27.574000	-
DOCK_SCORE_INTER_KCAL	-6.124513	-
DOCK_SCORE_INTER_KCAL	-8.173191	-
DOCK_SCORE_INTER_KCAL	-6.365174	-
DOCK_SCORE_INTER_KCAL	-6.650476	-
DOCK_SCORE_INTER_KCAL	-6.587325	-
DOCK_SCORE_INTER_KCAL	-6.585940	-
DOCK_SCORE_INTER_NORM	-0.884212	-
DOCK_SCORE_INTER_NORM	-1.179980	-
DOCK_SCORE_INTER_NORM	-0.918954	-
DOCK_SCORE_INTER_NORM	-0.960144	-
DOCK_SCORE_INTER_NORM	-0.951026	-
DOCK_SCORE_INTER_NORM	-0.950828	-
DOCK_SCORE_INTRA	1.704170	-
DOCK_SCORE_INTRA	3.450010	-
DOCK_SCORE_INTRA	1.434300	-
DOCK_SCORE_INTRA	3.459890	-
DOCK_SCORE_INTRA	5.659750	-
DOCK_SCORE_INTRA	1.946190	-
DOCK_SCORE_INTRA_KCAL	0.407034	-
DOCK_SCORE_INTRA_KCAL	0.824021	-
DOCK_SCORE_INTRA_KCAL	0.342577	-
DOCK_SCORE_INTRA_KCAL	0.826381	-
DOCK_SCORE_INTRA_KCAL	1.351809	-
DOCK_SCORE_INTRA_KCAL	0.464840	-
DOCK_SCORE_INTRA_NORM	0.058764	-
DOCK_SCORE_INTRA_NORM	0.118966	-
DOCK_SCORE_INTRA_NORM	0.049459	-
DOCK_SCORE_INTRA_NORM	0.119306	-
DOCK_SCORE_INTRA_NORM	0.195164	-
DOCK_SCORE_INTRA_NORM	0.067110	-
DOCK_SCORE_KCAL	-5.717496	-
DOCK_SCORE_KCAL	-7.349148	-
DOCK_SCORE_KCAL	-6.022597	-
DOCK_SCORE_KCAL	-5.824093	-
DOCK_SCORE_KCAL	-5.235504	-
DOCK_SCORE_KCAL	-6.121098	-
DOCK_SCORE_NORM	-0.825447	-
DOCK_SCORE_NORM	-1.061020	-
DOCK_SCORE_NORM	-0.869495	-
DOCK_SCORE_NORM	-0.840837	-
DOCK_SCORE_NORM	-0.755862	-
DOCK_SCORE_NORM	-0.883718	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
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_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	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C22H26N4O3	-
DOCK_SOURCE_FORMULA	C22H26N4O3	-
DOCK_SOURCE_FORMULA	C22H26N4O3	-
DOCK_SOURCE_FORMULA	C22H26N4O3	-
DOCK_SOURCE_FORMULA	C22H26N4O3	-
DOCK_SOURCE_FORMULA	C22H26N4O3	-
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	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	3.576960	-
DOCK_SOURCE_LOGP	3.576960	-
DOCK_SOURCE_LOGP	3.576960	-
DOCK_SOURCE_LOGP	3.576960	-
DOCK_SOURCE_LOGP	3.576960	-
DOCK_SOURCE_LOGP	3.576960	-
DOCK_SOURCE_MW	394.475000	-
DOCK_SOURCE_MW	394.475000	-
DOCK_SOURCE_MW	394.475000	-
DOCK_SOURCE_MW	394.475000	-
DOCK_SOURCE_MW	394.475000	-
DOCK_SOURCE_MW	394.475000	-
DOCK_SOURCE_NAME	TC490	-
DOCK_SOURCE_NAME	TC490	-
DOCK_SOURCE_NAME	TC490	-
DOCK_SOURCE_NAME	TC490	-
DOCK_SOURCE_NAME	TC490	-
DOCK_SOURCE_NAME	TC490	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	92.430000	-
DOCK_SOURCE_TPSA	92.430000	-
DOCK_SOURCE_TPSA	92.430000	-
DOCK_SOURCE_TPSA	92.430000	-
DOCK_SOURCE_TPSA	92.430000	-
DOCK_SOURCE_TPSA	92.430000	-
DOCK_STRAIN_DELTA	19.000424	-
DOCK_STRAIN_DELTA	23.491635	-
DOCK_STRAIN_DELTA	17.382007	-
DOCK_STRAIN_DELTA	16.566173	-
DOCK_STRAIN_DELTA	25.919984	-
DOCK_STRAIN_DELTA	12.843112	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T07	-
DOCK_TARGET	T09	-
DOCK_TARGET	T10	-
DOCK_TARGET	T11	-
DOCK_TARGET	T21	-
EXACT_MASS	394.20049069199996	Da
FORMULA	C22H26N4O3	-
HBA	6	-
HBD	3	-
LOGP	3.5769600000000015	-
MOL_WEIGHT	394.47500000000014	g/mol
QED_SCORE	0.6264359284418262	-
ROTATABLE_BONDS	4	-
TPSA	92.43	A^2

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
T11	T11	selection_import_t11	1	3.191083703202013	-21.92	-	-	-	Best pose

T11 — T11 1 poses · report selection_import_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
231	3.191083703202013	-0.951026	-21.92	6	19	-	-	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 25.9	Open pose

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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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Edit compound

TC490

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer