Compound detail

SMILES: CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2NCCc2ccc([NH3+])cc2)C(C)(C)c2ccccc21

Formula: C40H48N4+2 | MW: 584.8520000000002

LogP: 7.630400000000008 | TPSA: 45.92

HBA/HBD: 2/2 | RotB: 7

InChIKey: VVQFUUOQWJERHD-PNYJSERBSA-P

Recognized patterns

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

Highlighted: 1 pattern Ionizable base Clear highlight

Bio motif

Aza-Michael acceptor ×2 H-bond acceptor N ×2 H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base P-gp efflux flag

Functional group

Secondary amine Tertiary amine Alkene ×4 Dienophile ×3

Ring system

Benzene ×3

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.634928	-
DOCK_BASE_INTER_RANK	-0.579766	-
DOCK_BASE_INTER_RANK	-0.539598	-
DOCK_BASE_INTER_RANK	-0.475706	-
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	17.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	1.598025	-
DOCK_FINAL_RANK	1.754395	-
DOCK_FINAL_RANK	4.130698	-
DOCK_FINAL_RANK	3.222290	-
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:ALA90	1	-
DOCK_IFP::A:ASN208	1	-
DOCK_IFP::A:ASN245	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY15	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY246	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU62	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS61	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL88	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	0.637842	-
DOCK_MAX_CLASH_OVERLAP	0.636727	-
DOCK_MAX_CLASH_OVERLAP	0.636696	-
DOCK_MAX_CLASH_OVERLAP	0.636627	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	1.502426	-
DOCK_PRE_RANK	1.686033	-
DOCK_PRE_RANK	4.103395	-
DOCK_PRE_RANK	3.174001	-
DOCK_PRIMARY_POSE_ID	298	-
DOCK_PRIMARY_POSE_ID	956	-
DOCK_PRIMARY_POSE_ID	10500	-
DOCK_PRIMARY_POSE_ID	11768	-
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_t16	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_RESIDUE_CONTACTS	A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA90;A:ASN208;A:ASN245;A:ASN91;A:GLY214;A:GLY215;A:GLY246;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:GLU18;A:GLY13;A:GLY15;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:LEU62;A:LYS61;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_SCAFFOLD	C(=CC1=C(NCCc2ccccc2)C(=CC=C2Cc3ccccc3N2)CCC1)C1=[NH+]c2ccccc2C1	-
DOCK_SCAFFOLD	C(=CC1=C(NCCc2ccccc2)C(=CC=C2Cc3ccccc3N2)CCC1)C1=[NH+]c2ccccc2C1	-
DOCK_SCAFFOLD	C(=CC1=C(NCCc2ccccc2)C(=CC=C2Cc3ccccc3N2)CCC1)C1=[NH+]c2ccccc2C1	-
DOCK_SCAFFOLD	C(=CC1=C(NCCc2ccccc2)C(=CC=C2Cc3ccccc3N2)CCC1)C1=[NH+]c2ccccc2C1	-
DOCK_SCORE	-23.059700	-
DOCK_SCORE	-22.391400	-
DOCK_SCORE	-22.034000	-
DOCK_SCORE	-16.664100	-
DOCK_SCORE_INTER	-27.936800	-
DOCK_SCORE_INTER	-25.509700	-
DOCK_SCORE_INTER	-23.742300	-
DOCK_SCORE_INTER	-20.931100	-
DOCK_SCORE_INTER_KCAL	-6.672593	-
DOCK_SCORE_INTER_KCAL	-6.092890	-
DOCK_SCORE_INTER_KCAL	-5.670753	-
DOCK_SCORE_INTER_KCAL	-4.999310	-
DOCK_SCORE_INTER_NORM	-0.634928	-
DOCK_SCORE_INTER_NORM	-0.579766	-
DOCK_SCORE_INTER_NORM	-0.539598	-
DOCK_SCORE_INTER_NORM	-0.475706	-
DOCK_SCORE_INTRA	4.877100	-
DOCK_SCORE_INTRA	3.118270	-
DOCK_SCORE_INTRA	1.701140	-
DOCK_SCORE_INTRA	4.266960	-
DOCK_SCORE_INTRA_KCAL	1.164876	-
DOCK_SCORE_INTRA_KCAL	0.744786	-
DOCK_SCORE_INTRA_KCAL	0.406310	-
DOCK_SCORE_INTRA_KCAL	1.019146	-
DOCK_SCORE_INTRA_NORM	0.110843	-
DOCK_SCORE_INTRA_NORM	0.070870	-
DOCK_SCORE_INTRA_NORM	0.038662	-
DOCK_SCORE_INTRA_NORM	0.096976	-
DOCK_SCORE_KCAL	-5.507717	-
DOCK_SCORE_KCAL	-5.348096	-
DOCK_SCORE_KCAL	-5.262733	-
DOCK_SCORE_KCAL	-3.980154	-
DOCK_SCORE_NORM	-0.524085	-
DOCK_SCORE_NORM	-0.508896	-
DOCK_SCORE_NORM	-0.500773	-
DOCK_SCORE_NORM	-0.378730	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.007185	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000163	-
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	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C40H48N4+2	-
DOCK_SOURCE_FORMULA	C40H48N4+2	-
DOCK_SOURCE_FORMULA	C40H48N4+2	-
DOCK_SOURCE_FORMULA	C40H48N4+2	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	44.000000	-
DOCK_SOURCE_HEAVY_ATOMS	44.000000	-
DOCK_SOURCE_HEAVY_ATOMS	44.000000	-
DOCK_SOURCE_HEAVY_ATOMS	44.000000	-
DOCK_SOURCE_LOGP	7.630400	-
DOCK_SOURCE_LOGP	7.630400	-
DOCK_SOURCE_LOGP	7.630400	-
DOCK_SOURCE_LOGP	7.630400	-
DOCK_SOURCE_MW	584.852000	-
DOCK_SOURCE_MW	584.852000	-
DOCK_SOURCE_MW	584.852000	-
DOCK_SOURCE_MW	584.852000	-
DOCK_SOURCE_NAME	TC354	-
DOCK_SOURCE_NAME	TC354	-
DOCK_SOURCE_NAME	TC354	-
DOCK_SOURCE_NAME	TC354	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_TPSA	45.920000	-
DOCK_SOURCE_TPSA	45.920000	-
DOCK_SOURCE_TPSA	45.920000	-
DOCK_SOURCE_TPSA	45.920000	-
DOCK_STRAIN_DELTA	54.114171	-
DOCK_STRAIN_DELTA	43.130768	-
DOCK_STRAIN_DELTA	21.702815	-
DOCK_STRAIN_DELTA	33.926993	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T16	-
DOCK_TARGET	T18	-
EXACT_MASS	584.38680037618	Da
FORMULA	C40H48N4+2	-
HBA	2	-
HBD	2	-
LOGP	7.630400000000008	-
MOL_WEIGHT	584.8520000000002	g/mol
QED_SCORE	0.28061319132566054	-
ROTATABLE_BONDS	7	-
TPSA	45.92	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	1.5980247116679025	-23.0597	14	0.67	-	Best pose
T02	T02	selection_import_t02	1 native pose available	1.754394841648101	-22.3914	16	0.76	-	Best pose
T18	T18	selection_import_t18	1 native pose available	3.2222901339255166	-16.6641	9	0.69	-	Best pose
T16	T16	selection_import_t16	1 native pose available	4.130698106402877	-22.034	7	0.58	-	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
298	1.5980247116679025	-0.634928	-23.0597	2	16	14	0.67	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 1 protein contact clash; 1 cofactor-context clash; high strain Δ 54.1	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
278	1.754394841648101	-0.579766	-22.3914	2	18	16	0.76	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 4 protein contact clashes; 1 cofactor-context clash; high strain Δ 43.1	Open pose

T18 — T18 1 poses · report selection_import_t18

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
247	3.2222901339255166	-0.475706	-16.6641	3	16	9	0.69	-	-	-	-	no	geometry warning; 17 clashes; 1 protein clash; high strain Δ 33.9	Open pose

T16 — T16 1 poses · report selection_import_t16

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
335	4.130698106402877	-0.539598	-22.034	3	17	7	0.58	-	-	-	-	no	geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 21.7	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

TC354

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