Compound detail

SMILES: Cc1cc2[nH+]c(/N=C(/N)NC(=O)NC3CCCCC3)nc(C)c2cc1C

Formula: C19H27N6O+ | MW: 355.46600000000024

LogP: 2.5522600000000004 | TPSA: 106.53999999999999

HBA/HBD: 3/3 | RotB: 2

InChIKey: CNXMLWKLOHBPKF-UHFFFAOYSA-O

Recognized patterns

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

Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base Metal chelator ×4

Functional group

Carbonyl Amide ×2 Primary amine Secondary amine ×2 Urea Amidine ×2 Guanidine Imine

Ring system

Benzene Pyrimidine Cyclohexane

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.224150	-
DOCK_BASE_INTER_RANK	-0.968051	-
DOCK_BASE_INTER_RANK	-0.909646	-
DOCK_BASE_INTER_RANK	-0.921293	-
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	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	9.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	-0.082220	-
DOCK_FINAL_RANK	2.091495	-
DOCK_FINAL_RANK	1.898174	-
DOCK_FINAL_RANK	3.929331	-
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:ALA90	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASN36	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS35	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL88	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	0.635277	-
DOCK_MAX_CLASH_OVERLAP	0.635252	-
DOCK_MAX_CLASH_OVERLAP	0.635272	-
DOCK_MAX_CLASH_OVERLAP	0.635247	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	-0.119456	-
DOCK_PRE_RANK	2.054941	-
DOCK_PRE_RANK	1.819395	-
DOCK_PRE_RANK	3.897903	-
DOCK_PRIMARY_POSE_ID	5216	-
DOCK_PRIMARY_POSE_ID	7245	-
DOCK_PRIMARY_POSE_ID	9285	-
DOCK_PRIMARY_POSE_ID	10698	-
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_t08	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASN36;A:ASP161;A:HIS35;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:VAL335;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA90;A:ASN91;A:GLY214;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88	-
DOCK_SCAFFOLD	O=C(NC=Nc1ncc2ccccc2[nH+]1)NC1CCCCC1	-
DOCK_SCAFFOLD	O=C(NC=Nc1ncc2ccccc2[nH+]1)NC1CCCCC1	-
DOCK_SCAFFOLD	O=C(NC=Nc1ncc2ccccc2[nH+]1)NC1CCCCC1	-
DOCK_SCAFFOLD	O=C(NC=Nc1ncc2ccccc2[nH+]1)NC1CCCCC1	-
DOCK_SCORE	-30.259300	-
DOCK_SCORE	-23.761700	-
DOCK_SCORE	-18.353900	-
DOCK_SCORE	-23.933500	-
DOCK_SCORE_INTER	-31.827800	-
DOCK_SCORE_INTER	-25.169300	-
DOCK_SCORE_INTER	-23.650800	-
DOCK_SCORE_INTER	-23.953600	-
DOCK_SCORE_INTER_KCAL	-7.601943	-
DOCK_SCORE_INTER_KCAL	-6.011587	-
DOCK_SCORE_INTER_KCAL	-5.648899	-
DOCK_SCORE_INTER_KCAL	-5.721222	-
DOCK_SCORE_INTER_NORM	-1.224150	-
DOCK_SCORE_INTER_NORM	-0.968051	-
DOCK_SCORE_INTER_NORM	-0.909646	-
DOCK_SCORE_INTER_NORM	-0.921293	-
DOCK_SCORE_INTRA	0.976429	-
DOCK_SCORE_INTRA	1.387780	-
DOCK_SCORE_INTRA	5.296880	-
DOCK_SCORE_INTRA	0.013454	-
DOCK_SCORE_INTRA_KCAL	0.233216	-
DOCK_SCORE_INTRA_KCAL	0.331466	-
DOCK_SCORE_INTRA_KCAL	1.265139	-
DOCK_SCORE_INTRA_KCAL	0.003214	-
DOCK_SCORE_INTRA_NORM	0.037555	-
DOCK_SCORE_INTRA_NORM	0.053376	-
DOCK_SCORE_INTRA_NORM	0.203726	-
DOCK_SCORE_INTRA_NORM	0.000517	-
DOCK_SCORE_KCAL	-7.227313	-
DOCK_SCORE_KCAL	-5.675387	-
DOCK_SCORE_KCAL	-4.383756	-
DOCK_SCORE_KCAL	-5.716421	-
DOCK_SCORE_NORM	-1.163820	-
DOCK_SCORE_NORM	-0.913910	-
DOCK_SCORE_NORM	-0.705920	-
DOCK_SCORE_NORM	-0.920518	-
DOCK_SCORE_RESTR	0.592137	-
DOCK_SCORE_RESTR	0.019890	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.006681	-
DOCK_SCORE_RESTR_NORM	0.022774	-
DOCK_SCORE_RESTR_NORM	0.000765	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000257	-
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	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C19H27N6O+	-
DOCK_SOURCE_FORMULA	C19H27N6O+	-
DOCK_SOURCE_FORMULA	C19H27N6O+	-
DOCK_SOURCE_FORMULA	C19H27N6O+	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	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	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	2.552260	-
DOCK_SOURCE_LOGP	2.552260	-
DOCK_SOURCE_LOGP	2.552260	-
DOCK_SOURCE_LOGP	2.552260	-
DOCK_SOURCE_MW	355.466000	-
DOCK_SOURCE_MW	355.466000	-
DOCK_SOURCE_MW	355.466000	-
DOCK_SOURCE_MW	355.466000	-
DOCK_SOURCE_NAME	Z56833821	-
DOCK_SOURCE_NAME	Z56833821	-
DOCK_SOURCE_NAME	Z56833821	-
DOCK_SOURCE_NAME	Z56833821	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	106.540000	-
DOCK_SOURCE_TPSA	106.540000	-
DOCK_SOURCE_TPSA	106.540000	-
DOCK_SOURCE_TPSA	106.540000	-
DOCK_STRAIN_DELTA	28.016089	-
DOCK_STRAIN_DELTA	27.619853	-
DOCK_STRAIN_DELTA	47.468621	-
DOCK_STRAIN_DELTA	24.481503	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T08	-
DOCK_TARGET	T11	-
DOCK_TARGET	T14	-
DOCK_TARGET	T16	-
EXACT_MASS	355.22408590409003	Da
FORMULA	C19H27N6O+	-
HBA	3	-
HBD	3	-
LOGP	2.5522600000000004	-
MOL_WEIGHT	355.46600000000024	g/mol
QED_SCORE	0.5690399946291218	-
ROTATABLE_BONDS	2	-
TPSA	106.53999999999999	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
T08	T08	selection_import_t08	1 native pose available	-0.08221971147585513	-30.2593	9	0.47	-	Best pose
T14	T14	selection_import_t14	1 native pose available	1.8981738757489897	-18.3539	5	0.33	-	Best pose
T11	T11	selection_import_t11	1 native pose available	2.0914954337275034	-23.7617	13	0.72	-	Best pose
T16	T16	selection_import_t16	1 native pose available	3.9293307203846424	-23.9335	5	0.42	-	Best pose

T08 — T08 1 poses · report selection_import_t08

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
475	-0.08221971147585513	-1.22415	-30.2593	6	14	9	0.47	0.33	0.40	0.40	-	no	geometry warning; 8 clashes; 1 protein contact clash; 2 severe cofactor-context clashes; moderate strain Δ 28.0	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
477	1.8981738757489897	-0.909646	-18.3539	6	9	5	0.33	0.17	0.40	0.40	-	no	geometry warning; 8 clashes; 1 protein clash; high strain Δ 47.5	Open 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
471	2.0914954337275034	-0.968051	-23.7617	6	13	13	0.72	0.60	0.60	0.75	-	no	geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 27.6	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
533	3.9293307203846424	-0.921293	-23.9335	4	11	5	0.42	-	-	-	-	no	geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 24.5	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

Z56833821

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