Compound detail

SMILES: S=C(NNc1ccccc1)Nc1cccc2ccccc12

Formula: C17H15N3S | MW: 293.39500000000004

LogP: 4.153300000000002 | TPSA: 36.089999999999996

HBA/HBD: 2/3 | RotB: 3

InChIKey: WDFWMHHYVKQJJU-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Ether Clear highlight

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base ×3

Functional group

Secondary amine Hydrazine Thioamide ×2

Ring system

Benzene ×3 Naphthalene

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.285650	-
DOCK_BASE_INTER_RANK	-1.514760	-
DOCK_BASE_INTER_RANK	-1.243140	-
DOCK_BASE_INTER_RANK	-1.081420	-
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	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	7	-
DOCK_FINAL_RANK	0.077797	-
DOCK_FINAL_RANK	0.402003	-
DOCK_FINAL_RANK	1.165802	-
DOCK_FINAL_RANK	2.932987	-
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:ALA15	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL164	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	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	0.610194	-
DOCK_MAX_CLASH_OVERLAP	0.610119	-
DOCK_MAX_CLASH_OVERLAP	0.610191	-
DOCK_MAX_CLASH_OVERLAP	0.610187	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	2.858994	-
DOCK_PRE_RANK	0.320186	-
DOCK_PRE_RANK	0.053619	-
DOCK_PRE_RANK	1.138708	-
DOCK_PRIMARY_POSE_ID	5804	-
DOCK_PRIMARY_POSE_ID	6425	-
DOCK_PRIMARY_POSE_ID	3735	-
DOCK_PRIMARY_POSE_ID	4400	-
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_t06	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR180;B:TRP47;B:VAL156;B:VAL30;B:VAL31;B:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:SER46;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164	-
DOCK_SCAFFOLD	S=C(NNc1ccccc1)Nc1cccc2ccccc12	-
DOCK_SCAFFOLD	S=C(NNc1ccccc1)Nc1cccc2ccccc12	-
DOCK_SCAFFOLD	S=C(NNc1ccccc1)Nc1cccc2ccccc12	-
DOCK_SCAFFOLD	S=C(NNc1ccccc1)Nc1cccc2ccccc12	-
DOCK_SCORE	-25.209900	-
DOCK_SCORE	-26.697300	-
DOCK_SCORE	-26.208800	-
DOCK_SCORE	-34.124900	-
DOCK_SCORE_INTER	-26.105900	-
DOCK_SCORE_INTER	-26.998700	-
DOCK_SCORE_INTER	-31.809900	-
DOCK_SCORE_INTER	-22.709900	-
DOCK_SCORE_INTER_KCAL	-6.448532	-
DOCK_SCORE_INTER_KCAL	-5.424169	-
DOCK_SCORE_INTER_KCAL	-6.235290	-
DOCK_SCORE_INTER_KCAL	-7.597667	-
DOCK_SCORE_INTER_NORM	-1.285650	-
DOCK_SCORE_INTER_NORM	-1.243140	-
DOCK_SCORE_INTER_NORM	-1.081420	-
DOCK_SCORE_INTER_NORM	-1.514760	-
DOCK_SCORE_INTRA	0.301389	-
DOCK_SCORE_INTRA	-0.102901	-
DOCK_SCORE_INTRA	-2.499980	-
DOCK_SCORE_INTRA	-2.314950	-
DOCK_SCORE_INTRA_KCAL	-0.597110	-
DOCK_SCORE_INTRA_KCAL	-0.552917	-
DOCK_SCORE_INTRA_KCAL	0.071986	-
DOCK_SCORE_INTRA_KCAL	-0.024577	-
DOCK_SCORE_INTRA_NORM	-0.119047	-
DOCK_SCORE_INTRA_NORM	-0.110236	-
DOCK_SCORE_INTRA_NORM	-0.004900	-
DOCK_SCORE_INTRA_NORM	0.014352	-
DOCK_SCORE_KCAL	-8.150596	-
DOCK_SCORE_KCAL	-6.376543	-
DOCK_SCORE_KCAL	-6.259867	-
DOCK_SCORE_KCAL	-6.021284	-
DOCK_SCORE_NORM	-1.271300	-
DOCK_SCORE_NORM	-1.624990	-
DOCK_SCORE_NORM	-1.248040	-
DOCK_SCORE_NORM	-1.200470	-
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	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C17H15N3S	-
DOCK_SOURCE_FORMULA	C17H15N3S	-
DOCK_SOURCE_FORMULA	C17H15N3S	-
DOCK_SOURCE_FORMULA	C17H15N3S	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_LOGP	4.153300	-
DOCK_SOURCE_LOGP	4.153300	-
DOCK_SOURCE_LOGP	4.153300	-
DOCK_SOURCE_LOGP	4.153300	-
DOCK_SOURCE_MW	293.395000	-
DOCK_SOURCE_MW	293.395000	-
DOCK_SOURCE_MW	293.395000	-
DOCK_SOURCE_MW	293.395000	-
DOCK_SOURCE_NAME	OHD_DCM_34	-
DOCK_SOURCE_NAME	OHD_DCM_34	-
DOCK_SOURCE_NAME	OHD_DCM_34	-
DOCK_SOURCE_NAME	OHD_DCM_34	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	36.090000	-
DOCK_SOURCE_TPSA	36.090000	-
DOCK_SOURCE_TPSA	36.090000	-
DOCK_SOURCE_TPSA	36.090000	-
DOCK_STRAIN_DELTA	48.697133	-
DOCK_STRAIN_DELTA	45.502045	-
DOCK_STRAIN_DELTA	21.554402	-
DOCK_STRAIN_DELTA	19.395497	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T06	-
DOCK_TARGET	T10	-
DOCK_TARGET	T07	-
DOCK_TARGET	T09	-
EXACT_MASS	293.09866848	Da
FORMULA	C17H15N3S	-
HBA	2	-
HBD	3	-
LOGP	4.153300000000002	-
MOL_WEIGHT	293.39500000000004	g/mol
QED_SCORE	0.500582185899564	-
ROTATABLE_BONDS	3	-
TPSA	36.089999999999996	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
T07	T07	selection_import_t07	1 native pose available	0.07779719334504785	-34.1249	11	0.58	-	Best pose
T06	T06	selection_import_t06	1 native pose available	0.40200297849633637	-25.2099	15	0.71	-	Best pose
T09	T09	selection_import_t09	1 native pose available	1.165801967537261	-26.6973	10	0.48	-	Best pose
T10	T10	selection_import_t10	1 native pose available	2.9329868347116532	-26.2088	14	0.82	-	Best pose

T07 — T07 1 poses · report selection_import_t07

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
337	0.07779719334504785	-1.51476	-34.1249	3	15	11	0.58	0.17	0.20	0.20	-	no	geometry warning; 10 clashes; 2 protein contact clashes; 3 cofactor-context clashes	Open pose

T06 — T06 1 poses · report selection_import_t06

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
349	0.40200297849633637	-1.08142	-25.2099	1	15	15	0.71	0.00	0.00	0.00	-	no	geometry warning; 11 clashes; 1 protein contact clash; high strain Δ 48.7	Open pose

T09 — T09 1 poses · report selection_import_t09

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
386	1.165801967537261	-1.28565	-26.6973	8	14	10	0.48	0.00	0.17	0.17	-	no	geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 21.6	Open pose

T10 — T10 1 poses · report selection_import_t10

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
329	2.9329868347116532	-1.24314	-26.2088	7	15	14	0.82	0.23	0.18	0.27	-	no	geometry warning; 9 clashes; 1 protein clash; high strain Δ 45.5	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

OHD_DCM_34

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