Compound detail

SMILES: Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O

Formula: C26H22N4O3S | MW: 470.55400000000026

LogP: 4.079940000000003 | TPSA: 84.30000000000001

HBA/HBD: 5/1 | RotB: 4

InChIKey: OCRTZAQYBCUMBG-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Sulfide Clear highlight

Bio motif

Peptide backbone ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×3 Metal chelator ×2 Retro-amide P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Tertiary amine Lactam ×2 Sulfide

Ring system

Benzene ×3 Pyrimidine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.755627	-
DOCK_BASE_INTER_RANK	-0.784261	-
DOCK_BASE_INTER_RANK	-0.800991	-
DOCK_BASE_INTER_RANK	-0.863929	-
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	18.000000	-
DOCK_CLASH_COUNT	18.000000	-
DOCK_CLASH_COUNT	18.000000	-
DOCK_CLASH_COUNT	19.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_FINAL_RANK	1.702170	-
DOCK_FINAL_RANK	2.660153	-
DOCK_FINAL_RANK	1.594000	-
DOCK_FINAL_RANK	1.546551	-
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:ALA10	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PRO115	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:THR180	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TYR114	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::D:ARG287	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	0.628510	-
DOCK_MAX_CLASH_OVERLAP	0.628633	-
DOCK_MAX_CLASH_OVERLAP	0.628622	-
DOCK_MAX_CLASH_OVERLAP	0.611305	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	1.613281	-
DOCK_PRE_RANK	2.579039	-
DOCK_PRE_RANK	1.525481	-
DOCK_PRE_RANK	1.509198	-
DOCK_PRIMARY_POSE_ID	538	-
DOCK_PRIMARY_POSE_ID	1211	-
DOCK_PRIMARY_POSE_ID	1868	-
DOCK_PRIMARY_POSE_ID	3179	-
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_t05	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASP22;A:GLY21;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASP22;A:GLY21;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:SER86;A:THR180;A:THR83;A:VAL156;A:VAL30;A:VAL31;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:SER112;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287	-
DOCK_SCAFFOLD	O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2N1	-
DOCK_SCAFFOLD	O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2N1	-
DOCK_SCAFFOLD	O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2N1	-
DOCK_SCAFFOLD	O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CC=Nc2ccccc21	-
DOCK_SCORE	-25.668400	-
DOCK_SCORE	-27.656400	-
DOCK_SCORE	-26.704200	-
DOCK_SCORE	-29.136800	-
DOCK_SCORE_INTER	-25.691300	-
DOCK_SCORE_INTER	-26.664900	-
DOCK_SCORE_INTER	-27.233700	-
DOCK_SCORE_INTER	-29.373600	-
DOCK_SCORE_INTER_KCAL	-6.136264	-
DOCK_SCORE_INTER_KCAL	-6.368805	-
DOCK_SCORE_INTER_KCAL	-6.504660	-
DOCK_SCORE_INTER_KCAL	-7.015767	-
DOCK_SCORE_INTER_NORM	-0.755627	-
DOCK_SCORE_INTER_NORM	-0.784261	-
DOCK_SCORE_INTER_NORM	-0.800991	-
DOCK_SCORE_INTER_NORM	-0.863929	-
DOCK_SCORE_INTRA	0.022906	-
DOCK_SCORE_INTRA	-0.991488	-
DOCK_SCORE_INTRA	0.529478	-
DOCK_SCORE_INTRA	0.236743	-
DOCK_SCORE_INTRA_KCAL	0.005471	-
DOCK_SCORE_INTRA_KCAL	-0.236813	-
DOCK_SCORE_INTRA_KCAL	0.126464	-
DOCK_SCORE_INTRA_KCAL	0.056545	-
DOCK_SCORE_INTRA_NORM	0.000674	-
DOCK_SCORE_INTRA_NORM	-0.029161	-
DOCK_SCORE_INTRA_NORM	0.015573	-
DOCK_SCORE_INTRA_NORM	0.006963	-
DOCK_SCORE_KCAL	-6.130795	-
DOCK_SCORE_KCAL	-6.605621	-
DOCK_SCORE_KCAL	-6.378191	-
DOCK_SCORE_KCAL	-6.959208	-
DOCK_SCORE_NORM	-0.754953	-
DOCK_SCORE_NORM	-0.813423	-
DOCK_SCORE_NORM	-0.785418	-
DOCK_SCORE_NORM	-0.856966	-
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	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	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C26H22N4O3S	-
DOCK_SOURCE_FORMULA	C26H22N4O3S	-
DOCK_SOURCE_FORMULA	C26H22N4O3S	-
DOCK_SOURCE_FORMULA	C26H22N4O3S	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_LOGP	4.079940	-
DOCK_SOURCE_LOGP	4.079940	-
DOCK_SOURCE_LOGP	4.079940	-
DOCK_SOURCE_LOGP	4.729440	-
DOCK_SOURCE_MW	470.554000	-
DOCK_SOURCE_MW	470.554000	-
DOCK_SOURCE_MW	470.554000	-
DOCK_SOURCE_MW	470.554000	-
DOCK_SOURCE_NAME	Z25248573	-
DOCK_SOURCE_NAME	Z25248573	-
DOCK_SOURCE_NAME	Z25248573	-
DOCK_SOURCE_NAME	Z25248573	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	84.300000	-
DOCK_SOURCE_TPSA	84.300000	-
DOCK_SOURCE_TPSA	84.300000	-
DOCK_SOURCE_TPSA	87.790000	-
DOCK_STRAIN_DELTA	51.505270	-
DOCK_STRAIN_DELTA	48.414085	-
DOCK_STRAIN_DELTA	43.197847	-
DOCK_STRAIN_DELTA	28.083368	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
DOCK_TARGET	T05	-
EXACT_MASS	470.141261564	Da
FORMULA	C26H22N4O3S	-
HBA	5	-
HBD	1	-
LOGP	4.079940000000003	-
MOL_WEIGHT	470.55400000000026	g/mol
QED_SCORE	0.35893909868739765	-
ROTATABLE_BONDS	4	-
TPSA	84.30000000000001	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
T05	T05	selection_import_t05	1 native pose available	1.5465513884944844	-29.1368	12	0.71	-	Best pose
T03	T03	selection_import_t03	1 native pose available	1.5940000300441448	-26.7042	17	0.85	-	Best pose
T01	T01	selection_import_t01	1 native pose available	1.7021695036866424	-25.6684	13	0.62	-	Best pose
T02	T02	selection_import_t02	1 native pose available	2.660153258537649	-27.6564	13	0.62	-	Best pose

T05 — T05 1 poses · report selection_import_t05

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
469	1.5465513884944844	-0.863929	-29.1368	2	14	12	0.71	0.29	0.33	0.40	-	no	geometry warning; 19 clashes; 2 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 28.1	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
513	1.5940000300441448	-0.800991	-26.7042	2	17	17	0.85	0.29	0.20	0.20	-	no	geometry warning; 18 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 43.2	Open 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
538	1.7021695036866424	-0.755627	-25.6684	1	16	13	0.62	0.20	0.20	0.20	-	no	geometry warning; 18 clashes; 2 protein contact clashes; high strain Δ 51.5	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
533	2.660153258537649	-0.784261	-27.6564	1	16	13	0.62	0.20	0.20	0.20	-	no	geometry warning; 18 clashes; 1 protein clash; high strain Δ 48.4	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

Z25248573

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