Compound detail

SMILES: Cc1cc(C)c2c(c1C)O[C@](C)(COCc1cc(CCc3ccc(O)c(O)c3)no1)C[N@H+]2Cc1ccccc1

Formula: C32H37N2O5+ | MW: 529.6570000000003

LogP: 4.880760000000006 | TPSA: 89.39

HBA/HBD: 6/3 | RotB: 9

InChIKey: YMEUUXSFAWRUAJ-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 O Clear highlight

Bio motif

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

Functional group

Phenol ×2 Aryl ether Ether ×2

Ring system

Benzene ×3 Isoxazole 1,2,4-Oxadiazole Benzomorpholine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.881205	-
DOCK_BASE_INTER_RANK	-0.814257	-
DOCK_BASE_INTER_RANK	-0.585103	-
DOCK_BASE_INTER_RANK	-0.597329	-
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	13.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	17	-
DOCK_FINAL_RANK	3.471721	-
DOCK_FINAL_RANK	1.284037	-
DOCK_FINAL_RANK	4.100433	-
DOCK_FINAL_RANK	4.942069	-
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:ALA212	1	-
DOCK_IFP::A:ALA283	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG22	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG331	1	-
DOCK_IFP::A:ARG342	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN20	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP330	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS26	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:GLN341	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU343	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE345	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS90	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE284	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO340	1	-
DOCK_IFP::A:PRO344	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:PRO93	1	-
DOCK_IFP::A:PRO99	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR98	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL87	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	0.620919	-
DOCK_MAX_CLASH_OVERLAP	0.619347	-
DOCK_MAX_CLASH_OVERLAP	0.619445	-
DOCK_MAX_CLASH_OVERLAP	0.619390	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	3.432044	-
DOCK_PRE_RANK	1.222520	-
DOCK_PRE_RANK	4.018512	-
DOCK_PRE_RANK	4.886887	-
DOCK_PRIMARY_POSE_ID	1624	-
DOCK_PRIMARY_POSE_ID	4288	-
DOCK_PRIMARY_POSE_ID	9054	-
DOCK_PRIMARY_POSE_ID	11095	-
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_t03	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TRP47;A:VAL156;A:VAL31;A:VAL49;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY214;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98	-
DOCK_RESIDUE_CONTACTS	A:ALA283;A:ARG22;A:ARG342;A:ASN20;A:ASP385;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:ILE345;A:LEU339;A:LEU382;A:PHE284;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ALA363;A:ARG287;A:ARG331;A:ARG361;A:ASP330;A:CYS375;A:GLY197;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:LEU332;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:VAL362	-
DOCK_SCAFFOLD	c1ccc(CCc2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)on2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)on2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)on2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)on2)cc1	-
DOCK_SCORE	-25.732600	-
DOCK_SCORE	-29.420600	-
DOCK_SCORE	-21.790200	-
DOCK_SCORE	-19.542200	-
DOCK_SCORE_INTER	-34.367000	-
DOCK_SCORE_INTER	-31.756000	-
DOCK_SCORE_INTER	-22.819000	-
DOCK_SCORE_INTER	-23.295800	-
DOCK_SCORE_INTER_KCAL	-8.208420	-
DOCK_SCORE_INTER_KCAL	-7.584794	-
DOCK_SCORE_INTER_KCAL	-5.450227	-
DOCK_SCORE_INTER_KCAL	-5.564109	-
DOCK_SCORE_INTER_NORM	-0.881205	-
DOCK_SCORE_INTER_NORM	-0.814257	-
DOCK_SCORE_INTER_NORM	-0.585103	-
DOCK_SCORE_INTER_NORM	-0.597329	-
DOCK_SCORE_INTRA	8.634440	-
DOCK_SCORE_INTRA	2.335400	-
DOCK_SCORE_INTRA	1.028850	-
DOCK_SCORE_INTRA	3.753600	-
DOCK_SCORE_INTRA_KCAL	2.062301	-
DOCK_SCORE_INTRA_KCAL	0.557801	-
DOCK_SCORE_INTRA_KCAL	0.245737	-
DOCK_SCORE_INTRA_KCAL	0.896532	-
DOCK_SCORE_INTRA_NORM	0.221396	-
DOCK_SCORE_INTRA_NORM	0.059882	-
DOCK_SCORE_INTRA_NORM	0.026381	-
DOCK_SCORE_INTRA_NORM	0.096246	-
DOCK_SCORE_KCAL	-6.146129	-
DOCK_SCORE_KCAL	-7.026993	-
DOCK_SCORE_KCAL	-5.204502	-
DOCK_SCORE_KCAL	-4.667576	-
DOCK_SCORE_NORM	-0.659809	-
DOCK_SCORE_NORM	-0.754375	-
DOCK_SCORE_NORM	-0.558722	-
DOCK_SCORE_NORM	-0.501082	-
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	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C32H37N2O5+	-
DOCK_SOURCE_FORMULA	C32H37N2O5+	-
DOCK_SOURCE_FORMULA	C32H37N2O5+	-
DOCK_SOURCE_FORMULA	C32H37N2O5+	-
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_HEAVY_ATOMS	39.000000	-
DOCK_SOURCE_HEAVY_ATOMS	39.000000	-
DOCK_SOURCE_HEAVY_ATOMS	39.000000	-
DOCK_SOURCE_HEAVY_ATOMS	39.000000	-
DOCK_SOURCE_LOGP	4.880760	-
DOCK_SOURCE_LOGP	4.880760	-
DOCK_SOURCE_LOGP	4.880760	-
DOCK_SOURCE_LOGP	4.880760	-
DOCK_SOURCE_MW	529.657000	-
DOCK_SOURCE_MW	529.657000	-
DOCK_SOURCE_MW	529.657000	-
DOCK_SOURCE_MW	529.657000	-
DOCK_SOURCE_NAME	TC321	-
DOCK_SOURCE_NAME	TC321	-
DOCK_SOURCE_NAME	TC321	-
DOCK_SOURCE_NAME	TC321	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	89.390000	-
DOCK_SOURCE_TPSA	89.390000	-
DOCK_SOURCE_TPSA	89.390000	-
DOCK_SOURCE_TPSA	89.390000	-
DOCK_STRAIN_DELTA	29.398862	-
DOCK_STRAIN_DELTA	40.144916	-
DOCK_STRAIN_DELTA	48.738870	-
DOCK_STRAIN_DELTA	37.254796	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T03	-
DOCK_TARGET	T07	-
DOCK_TARGET	T14	-
DOCK_TARGET	T17	-
EXACT_MASS	529.2696987040899	Da
FORMULA	C32H37N2O5+	-
HBA	6	-
HBD	3	-
LOGP	4.880760000000006	-
MOL_WEIGHT	529.6570000000003	g/mol
QED_SCORE	0.26794547980081196	-
ROTATABLE_BONDS	9	-
TPSA	89.39	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	1.2840366049662622	-29.4206	14	0.74	-	Best pose
T03	T03	selection_import_t03	1 native pose available	3.471720513641678	-25.7326	14	0.70	-	Best pose
T14	T14	selection_import_t14	1 native pose available	4.1004327543690335	-21.7902	10	0.67	-	Best pose
T17	T17	selection_import_t17	1 native pose available	4.942069088058056	-19.5422	7	0.58	-	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
225	1.2840366049662622	-0.814257	-29.4206	7	18	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 14 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 40.1	Open pose

T03 — T03 1 poses · report selection_import_t03

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
269	3.471720513641678	-0.881205	-25.7326	5	20	14	0.70	0.29	0.20	0.20	-	no	geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 29.4	Open pose

T14 — T14 1 poses · report selection_import_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
246	4.1004327543690335	-0.585103	-21.7902	11	19	10	0.67	0.17	0.20	0.40	-	no	geometry warning; 16 clashes; 2 protein clashes; high strain Δ 48.7	Open pose

T17 — T17 1 poses · report selection_import_t17

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
252	4.942069088058056	-0.597329	-19.5422	6	20	7	0.58	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 3 protein clashes; high strain Δ 37.3	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

TC321

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