Compound detail

SMILES: Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=[NH2+])n(CCCn4ccnc4)c3nc12

Formula: C27H28N7O2+ | MW: 482.56800000000027

LogP: 0.8767200000000006 | TPSA: 111.81000000000002

HBA/HBD: 4/2 | RotB: 8

InChIKey: RDTGAUNECHODQB-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) Hinge binder (NH-C=O) H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Carbonyl Amide Secondary amine

Ring system

Benzene Pyridine ×2 Pyrimidine Pyrazolo[1,5-a]pyridine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.867928	-
DOCK_BASE_INTER_RANK	-0.623204	-
DOCK_BASE_INTER_RANK	-0.792109	-
DOCK_BASE_INTER_RANK	-0.771676	-
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	19.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	22.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	11	-
DOCK_FINAL_RANK	3.706289	-
DOCK_FINAL_RANK	3.852529	-
DOCK_FINAL_RANK	3.987352	-
DOCK_FINAL_RANK	3.064140	-
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:ALA365	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ASN193	1	-
DOCK_IFP::A:ASP231	1	-
DOCK_IFP::A:FAD501	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LYS60	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE199	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE367	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL366	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:HIS461	1	-
DOCK_IFP::B:VAL460	1	-
DOCK_IFP::C:ALA338	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS52	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLU202	1	-
DOCK_IFP::C:GLY161	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER162	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	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	0.648003	-
DOCK_MAX_CLASH_OVERLAP	0.647978	-
DOCK_MAX_CLASH_OVERLAP	0.647998	-
DOCK_MAX_CLASH_OVERLAP	0.647952	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	3.658680	-
DOCK_PRE_RANK	2.997308	-
DOCK_PRE_RANK	3.944399	-
DOCK_PRE_RANK	3.816022	-
DOCK_PRIMARY_POSE_ID	7387	-
DOCK_PRIMARY_POSE_ID	12803	-
DOCK_PRIMARY_POSE_ID	11453	-
DOCK_PRIMARY_POSE_ID	609	-
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_t17	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_RESIDUE_CONTACTS	A:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA365;A:ARG228;A:ASP231;A:FAD501;A:GLY197;A:GLY229;A:GLY376;A:HIS428;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:LYS60;A:PHE198;A:PHE230;A:PHE367;A:SER364;A:THR374;A:VAL366;B:HIS461;B:VAL460	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:GLU31;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	C:ALA338;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY161;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER178;C:THR335;C:THR51;C:VAL55	-
DOCK_SCAFFOLD	[NH2+]=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCn1ccnc1	-
DOCK_SCAFFOLD	[NH2+]=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCn1ccnc1	-
DOCK_SCAFFOLD	[NH2+]=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCn1ccnc1	-
DOCK_SCAFFOLD	[NH2+]=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCn1ccnc1	-
DOCK_SCORE	-25.651400	-
DOCK_SCORE	-20.530900	-
DOCK_SCORE	-28.057500	-
DOCK_SCORE	-28.759200	-
DOCK_SCORE_INTER	-27.780300	-
DOCK_SCORE_INTER	-28.515900	-
DOCK_SCORE_INTER	-22.435300	-
DOCK_SCORE_INTER	-31.245400	-
DOCK_SCORE_INTER_KCAL	-6.810909	-
DOCK_SCORE_INTER_KCAL	-5.358582	-
DOCK_SCORE_INTER_KCAL	-6.635214	-
DOCK_SCORE_INTER_KCAL	-7.462839	-
DOCK_SCORE_INTER_NORM	-0.867928	-
DOCK_SCORE_INTER_NORM	-0.623204	-
DOCK_SCORE_INTER_NORM	-0.771676	-
DOCK_SCORE_INTER_NORM	-0.792109	-
DOCK_SCORE_INTRA	2.356540	-
DOCK_SCORE_INTRA	1.904440	-
DOCK_SCORE_INTRA	0.458414	-
DOCK_SCORE_INTRA	2.128900	-
DOCK_SCORE_INTRA_KCAL	0.562850	-
DOCK_SCORE_INTRA_KCAL	0.454868	-
DOCK_SCORE_INTRA_KCAL	0.508479	-
DOCK_SCORE_INTRA_KCAL	0.109490	-
DOCK_SCORE_INTRA_NORM	0.059136	-
DOCK_SCORE_INTRA_NORM	0.052901	-
DOCK_SCORE_INTRA_NORM	0.065459	-
DOCK_SCORE_INTRA_NORM	0.012734	-
DOCK_SCORE_KCAL	-6.701422	-
DOCK_SCORE_KCAL	-4.903723	-
DOCK_SCORE_KCAL	-6.869020	-
DOCK_SCORE_KCAL	-6.126734	-
DOCK_SCORE_NORM	-0.712539	-
DOCK_SCORE_NORM	-0.570303	-
DOCK_SCORE_NORM	-0.798865	-
DOCK_SCORE_NORM	-0.779375	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.129696	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.003603	-
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	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C27H28N7O2+	-
DOCK_SOURCE_FORMULA	C27H28N7O2+	-
DOCK_SOURCE_FORMULA	C27H28N7O2+	-
DOCK_SOURCE_FORMULA	C27H28N7O2+	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	36.000000	-
DOCK_SOURCE_HEAVY_ATOMS	36.000000	-
DOCK_SOURCE_HEAVY_ATOMS	36.000000	-
DOCK_SOURCE_HEAVY_ATOMS	36.000000	-
DOCK_SOURCE_LOGP	0.876720	-
DOCK_SOURCE_LOGP	0.876720	-
DOCK_SOURCE_LOGP	0.876720	-
DOCK_SOURCE_LOGP	0.876720	-
DOCK_SOURCE_MW	482.568000	-
DOCK_SOURCE_MW	482.568000	-
DOCK_SOURCE_MW	482.568000	-
DOCK_SOURCE_MW	482.568000	-
DOCK_SOURCE_NAME	Z1213651839	-
DOCK_SOURCE_NAME	Z1213651839	-
DOCK_SOURCE_NAME	Z1213651839	-
DOCK_SOURCE_NAME	Z1213651839	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	111.810000	-
DOCK_SOURCE_TPSA	111.810000	-
DOCK_SOURCE_TPSA	111.810000	-
DOCK_SOURCE_TPSA	111.810000	-
DOCK_STRAIN_DELTA	33.586459	-
DOCK_STRAIN_DELTA	31.180333	-
DOCK_STRAIN_DELTA	27.592305	-
DOCK_STRAIN_DELTA	42.473879	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T19	-
DOCK_TARGET	T11	-
DOCK_TARGET	T17	-
DOCK_TARGET	T01	-
EXACT_MASS	482.2298995560901	Da
FORMULA	C27H28N7O2+	-
HBA	4	-
HBD	2	-
LOGP	0.8767200000000006	-
MOL_WEIGHT	482.56800000000027	g/mol
QED_SCORE	0.31984756812051407	-
ROTATABLE_BONDS	8	-
TPSA	111.81000000000002	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	3.0641401779374218	-25.6514	13	0.62	-	Best pose
T11	T11	selection_import_t11	1 native pose available	3.706288720740278	-28.0575	16	0.89	-	Best pose
T19	T19	selection_import_t19	1 native pose available	3.8525293786513526	-28.7592	8	0.30	-	Best pose
T17	T17	selection_import_t17	1 native pose available	3.987352034276114	-20.5309	10	0.83	-	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
609	3.0641401779374218	-0.771676	-25.6514	5	16	13	0.62	0.00	0.20	0.20	-	no	geometry warning; 17 clashes; 1 protein clash; high strain Δ 42.5	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
613	3.706288720740278	-0.792109	-28.0575	6	16	16	0.89	0.40	0.40	0.50	-	no	geometry warning; 17 clashes; 1 protein clash; high strain Δ 33.6	Open pose

T19 — T19 1 poses · report selection_import_t19

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
602	3.8525293786513526	-0.867928	-28.7592	6	22	8	0.30	0.25	0.60	0.50	-	no	geometry warning; 19 clashes; 2 protein clashes; 2 cofactor-context clashes; moderate strain Δ 27.6	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
610	3.987352034276114	-0.623204	-20.5309	7	21	10	0.83	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 31.2	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

Z1213651839

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