Compound detail

SMILES: Cn1cc(C[C@@H](O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c[nH+]2)c2ccccc21

Formula: C33H30N3O+ | MW: 484.6230000000001

LogP: 5.910200000000006 | TPSA: 44.230000000000004

HBA/HBD: 1/1 | RotB: 7

InChIKey: OXOFNNQJPACANT-JGCGQSQUSA-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

H-bond acceptor N ×3 H-bond donor ×2 Gatekeeper aromatic ×4

Functional group

Alcohol

Ring system

Benzene ×4 Imidazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.847872	-
DOCK_BASE_INTER_RANK	-0.804847	-
DOCK_BASE_INTER_RANK	-0.749322	-
DOCK_BASE_INTER_RANK	-0.608520	-
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	20.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	18.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	14	-
DOCK_FINAL_RANK	1.576728	-
DOCK_FINAL_RANK	2.241216	-
DOCK_FINAL_RANK	1.736474	-
DOCK_FINAL_RANK	2.665830	-
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:ALA32	1	-
DOCK_IFP::A:ALA334	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:GLN36	1	-
DOCK_IFP::A:GLN36	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:SER44	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::A:VAL9	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	0.629587	-
DOCK_MAX_CLASH_OVERLAP	0.651860	-
DOCK_MAX_CLASH_OVERLAP	0.629584	-
DOCK_MAX_CLASH_OVERLAP	0.629617	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	1.550984	-
DOCK_PRE_RANK	2.214832	-
DOCK_PRE_RANK	1.696079	-
DOCK_PRE_RANK	2.636857	-
DOCK_PRIMARY_POSE_ID	287	-
DOCK_PRIMARY_POSE_ID	940	-
DOCK_PRIMARY_POSE_ID	1615	-
DOCK_PRIMARY_POSE_ID	9039	-
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_t02	-
DOCK_REPORT_ID	selection_import_t03	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA334;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:THR241;A:VAL335;A:VAL336	-
DOCK_SCAFFOLD	c1ccc(C(c2ccccc2)(c2ccccc2)n2c[nH+]c(CCc3c[nH]c4ccccc34)c2)cc1	-
DOCK_SCAFFOLD	c1ccc(C(c2ccccc2)(c2ccccc2)n2c[nH+]c(CCc3c[nH]c4ccccc34)c2)cc1	-
DOCK_SCAFFOLD	c1ccc(C(c2ccccc2)(c2ccccc2)n2c[nH+]c(CCc3c[nH]c4ccccc34)c2)cc1	-
DOCK_SCAFFOLD	c1ccc(C(c2ccccc2)(c2ccccc2)n2c[nH+]c(CCc3c[nH]c4ccccc34)c2)cc1	-
DOCK_SCORE	-28.951100	-
DOCK_SCORE	-28.023400	-
DOCK_SCORE	-25.236300	-
DOCK_SCORE	-19.624400	-
DOCK_SCORE_INTER	-31.371300	-
DOCK_SCORE_INTER	-29.779300	-
DOCK_SCORE_INTER	-27.724900	-
DOCK_SCORE_INTER	-22.515200	-
DOCK_SCORE_INTER_KCAL	-7.492910	-
DOCK_SCORE_INTER_KCAL	-7.112667	-
DOCK_SCORE_INTER_KCAL	-6.621981	-
DOCK_SCORE_INTER_KCAL	-5.377665	-
DOCK_SCORE_INTER_NORM	-0.847872	-
DOCK_SCORE_INTER_NORM	-0.804847	-
DOCK_SCORE_INTER_NORM	-0.749322	-
DOCK_SCORE_INTER_NORM	-0.608520	-
DOCK_SCORE_INTRA	2.420200	-
DOCK_SCORE_INTRA	1.755990	-
DOCK_SCORE_INTRA	2.488660	-
DOCK_SCORE_INTRA	2.640580	-
DOCK_SCORE_INTRA_KCAL	0.578055	-
DOCK_SCORE_INTRA_KCAL	0.419411	-
DOCK_SCORE_INTRA_KCAL	0.594406	-
DOCK_SCORE_INTRA_KCAL	0.630692	-
DOCK_SCORE_INTRA_NORM	0.065411	-
DOCK_SCORE_INTRA_NORM	0.047459	-
DOCK_SCORE_INTRA_NORM	0.067261	-
DOCK_SCORE_INTRA_NORM	0.071367	-
DOCK_SCORE_KCAL	-6.914854	-
DOCK_SCORE_KCAL	-6.693277	-
DOCK_SCORE_KCAL	-6.027589	-
DOCK_SCORE_KCAL	-4.687209	-
DOCK_SCORE_NORM	-0.782462	-
DOCK_SCORE_NORM	-0.757388	-
DOCK_SCORE_NORM	-0.682061	-
DOCK_SCORE_NORM	-0.530389	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.250269	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.006764	-
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	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C33H30N3O+	-
DOCK_SOURCE_FORMULA	C33H30N3O+	-
DOCK_SOURCE_FORMULA	C33H30N3O+	-
DOCK_SOURCE_FORMULA	C33H30N3O+	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HEAVY_ATOMS	37.000000	-
DOCK_SOURCE_HEAVY_ATOMS	37.000000	-
DOCK_SOURCE_HEAVY_ATOMS	37.000000	-
DOCK_SOURCE_HEAVY_ATOMS	37.000000	-
DOCK_SOURCE_LOGP	5.910200	-
DOCK_SOURCE_LOGP	5.910200	-
DOCK_SOURCE_LOGP	5.910200	-
DOCK_SOURCE_LOGP	5.910200	-
DOCK_SOURCE_MW	484.623000	-
DOCK_SOURCE_MW	484.623000	-
DOCK_SOURCE_MW	484.623000	-
DOCK_SOURCE_MW	484.623000	-
DOCK_SOURCE_NAME	TC85	-
DOCK_SOURCE_NAME	TC85	-
DOCK_SOURCE_NAME	TC85	-
DOCK_SOURCE_NAME	TC85	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_TPSA	44.230000	-
DOCK_SOURCE_TPSA	44.230000	-
DOCK_SOURCE_TPSA	44.230000	-
DOCK_SOURCE_TPSA	44.230000	-
DOCK_STRAIN_DELTA	20.576807	-
DOCK_STRAIN_DELTA	21.044358	-
DOCK_STRAIN_DELTA	29.796717	-
DOCK_STRAIN_DELTA	22.860309	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
DOCK_TARGET	T14	-
EXACT_MASS	484.23833900009	Da
FORMULA	C33H30N3O+	-
HBA	1	-
HBD	1	-
LOGP	5.910200000000006	-
MOL_WEIGHT	484.6230000000001	g/mol
QED_SCORE	0.2813825304978681	-
ROTATABLE_BONDS	7	-
TPSA	44.230000000000004	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
T01	T01	selection_import_t01	1 native pose available	1.576728311685179	-28.9511	13	0.62	-	Best pose
T03	T03	selection_import_t03	1 native pose available	1.7364744563038903	-25.2363	15	0.75	-	Best pose
T02	T02	selection_import_t02	1 native pose available	2.241216113259257	-28.0234	14	0.67	-	Best pose
T14	T14	selection_import_t14	1 native pose available	2.665830418908882	-19.6244	7	0.47	-	Best 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
287	1.576728311685179	-0.847872	-28.9511	4	17	13	0.62	0.00	0.20	0.20	-	no	geometry warning; 20 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 20.6	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
260	1.7364744563038903	-0.749322	-25.2363	2	19	15	0.75	0.00	0.00	0.00	-	no	geometry warning; 18 clashes; 3 protein contact clashes; moderate strain Δ 29.8	Open pose

T02 — T02 1 poses · report selection_import_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
262	2.241216113259257	-0.804847	-28.0234	3	18	14	0.67	0.00	0.20	0.20	-	no	geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 21.0	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
231	2.665830418908882	-0.60852	-19.6244	4	12	7	0.47	0.17	0.20	0.20	-	no	geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 22.9	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

TC85

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