Compound detail

SMILES: COc1ccc(C[N@@H+]2C[C@@](C)(COCc3cn(CCc4ccc(O)c(O)c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C32H39N4O5+ | MW: 559.6870000000004

LogP: 3.950360000000003 | TPSA: 103.30000000000001

HBA/HBD: 7/3 | RotB: 10

InChIKey: MBXJYXVYYKDSFG-YTTGMZPUSA-O

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 H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×3

Functional group

Phenol ×2 Aryl ether ×2 Ether ×3

Ring system

Benzene ×3 Benzomorpholine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.641307	-
DOCK_BASE_INTER_RANK	-0.738794	-
DOCK_BASE_INTER_RANK	-0.663494	-
DOCK_BASE_INTER_RANK	-0.620236	-
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	15.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	2.736457	-
DOCK_FINAL_RANK	1.188821	-
DOCK_FINAL_RANK	7.228239	-
DOCK_FINAL_RANK	4.049159	-
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:ALA15	1	-
DOCK_IFP::A:ALA18	1	-
DOCK_IFP::A:ALA212	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY214	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:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO99	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR98	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:ASP45	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER43	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:VAL44	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	0.616679	-
DOCK_MAX_CLASH_OVERLAP	0.616764	-
DOCK_MAX_CLASH_OVERLAP	0.634294	-
DOCK_MAX_CLASH_OVERLAP	0.637173	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	2.664753	-
DOCK_PRE_RANK	1.087102	-
DOCK_PRE_RANK	7.137944	-
DOCK_PRE_RANK	3.992370	-
DOCK_PRIMARY_POSE_ID	307	-
DOCK_PRIMARY_POSE_ID	4302	-
DOCK_PRIMARY_POSE_ID	6269	-
DOCK_PRIMARY_POSE_ID	13794	-
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_t10	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA212;A:ARG14;A:GLU217;A:GLY214;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ALA18;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ASP10;B:ASP45;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46;B:VAL44	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1	-
DOCK_SCORE	-21.671600	-
DOCK_SCORE	-19.429500	-
DOCK_SCORE	-18.614800	-
DOCK_SCORE	-20.806100	-
DOCK_SCORE_INTER	-26.293600	-
DOCK_SCORE_INTER	-30.290600	-
DOCK_SCORE_INTER	-27.203200	-
DOCK_SCORE_INTER	-25.429700	-
DOCK_SCORE_INTER_KCAL	-6.280121	-
DOCK_SCORE_INTER_KCAL	-7.234789	-
DOCK_SCORE_INTER_KCAL	-6.497376	-
DOCK_SCORE_INTER_KCAL	-6.073782	-
DOCK_SCORE_INTER_NORM	-0.641307	-
DOCK_SCORE_INTER_NORM	-0.738794	-
DOCK_SCORE_INTER_NORM	-0.663494	-
DOCK_SCORE_INTER_NORM	-0.620236	-
DOCK_SCORE_INTRA	4.621990	-
DOCK_SCORE_INTRA	10.861100	-
DOCK_SCORE_INTRA	8.019930	-
DOCK_SCORE_INTRA	4.623560	-
DOCK_SCORE_INTRA_KCAL	1.103944	-
DOCK_SCORE_INTRA_KCAL	2.594130	-
DOCK_SCORE_INTRA_KCAL	1.915528	-
DOCK_SCORE_INTRA_KCAL	1.104319	-
DOCK_SCORE_INTRA_NORM	0.112731	-
DOCK_SCORE_INTRA_NORM	0.264905	-
DOCK_SCORE_INTRA_NORM	0.195608	-
DOCK_SCORE_INTRA_NORM	0.112770	-
DOCK_SCORE_KCAL	-5.176175	-
DOCK_SCORE_KCAL	-4.640658	-
DOCK_SCORE_KCAL	-4.446071	-
DOCK_SCORE_KCAL	-4.969454	-
DOCK_SCORE_NORM	-0.528576	-
DOCK_SCORE_NORM	-0.473889	-
DOCK_SCORE_NORM	-0.454019	-
DOCK_SCORE_NORM	-0.507466	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.568543	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.013867	-
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	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C32H39N4O5+	-
DOCK_SOURCE_FORMULA	C32H39N4O5+	-
DOCK_SOURCE_FORMULA	C32H39N4O5+	-
DOCK_SOURCE_FORMULA	C32H39N4O5+	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_LOGP	3.950360	-
DOCK_SOURCE_LOGP	3.950360	-
DOCK_SOURCE_LOGP	3.950360	-
DOCK_SOURCE_LOGP	3.950360	-
DOCK_SOURCE_MW	559.687000	-
DOCK_SOURCE_MW	559.687000	-
DOCK_SOURCE_MW	559.687000	-
DOCK_SOURCE_MW	559.687000	-
DOCK_SOURCE_NAME	TC483	-
DOCK_SOURCE_NAME	TC483	-
DOCK_SOURCE_NAME	TC483	-
DOCK_SOURCE_NAME	TC483	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	103.300000	-
DOCK_SOURCE_TPSA	103.300000	-
DOCK_SOURCE_TPSA	103.300000	-
DOCK_SOURCE_TPSA	103.300000	-
DOCK_STRAIN_DELTA	44.545917	-
DOCK_STRAIN_DELTA	56.455129	-
DOCK_STRAIN_DELTA	52.056100	-
DOCK_STRAIN_DELTA	38.001529	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T01	-
DOCK_TARGET	T07	-
DOCK_TARGET	T10	-
DOCK_TARGET	T21	-
EXACT_MASS	559.2914967680899	Da
FORMULA	C32H39N4O5+	-
HBA	7	-
HBD	3	-
LOGP	3.950360000000003	-
MOL_WEIGHT	559.6870000000004	g/mol
QED_SCORE	0.25295649771400636	-
ROTATABLE_BONDS	10	-
TPSA	103.30000000000001	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
T07	T07	selection_import_t07	1 native pose available	1.188821352848611	-19.4295	15	0.79	-	Best pose
T01	T01	selection_import_t01	1 native pose available	2.736456701881956	-21.6716	17	0.81	-	Best pose
T21	T21	selection_import_t21	1 native pose available	4.049159380435853	-20.8061	13	0.93	-	Best pose
T10	T10	selection_import_t10	1 native pose available	7.228239214845638	-18.6148	17	1.00	-	Best pose

T07 — T07 1 poses · report selection_import_t07

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
239	1.188821352848611	-0.738794	-19.4295	4	18	15	0.79	0.33	0.40	0.40	-	no	geometry warning; 16 clashes; 1 protein contact clash; 1 severe cofactor-context clash; high strain Δ 56.5	Open pose

T01 — T01 1 poses · report selection_import_t01

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
307	2.736456701881956	-0.641307	-21.6716	5	20	17	0.81	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 1 protein clash; high strain Δ 44.5	Open pose

T21 — T21 1 poses · report selection_import_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
236	4.049159380435853	-0.620236	-20.8061	9	19	13	0.93	0.33	0.44	0.62	-	no	geometry warning; 17 clashes; 1 protein clash; high strain Δ 38.0	Open pose

T10 — T10 1 poses · report selection_import_t10

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
173	7.228239214845638	-0.663494	-18.6148	16	19	17	1.00	0.54	0.45	0.64	-	no	geometry warning; 17 clashes; 4 protein clashes; high strain Δ 52.1	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

TC483

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