Compound detail

SMILES: NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)O)c1

Formula: C20H17N6O4S2+ | MW: 469.5280000000002

LogP: 3.493800000000001 | TPSA: 142.67999999999998

HBA/HBD: 7/3 | RotB: 7

InChIKey: RMWLQTWVFULFFW-WSDLNYQXSA-N

Recognized patterns

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

Highlighted: 1 pattern Benzene Clear highlight

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Sulfonamide Imine

Ring system

Benzene ×2 Thiophene

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.877682	-
DOCK_BASE_INTER_RANK	-1.091230	-
DOCK_BASE_INTER_RANK	-0.767238	-
DOCK_BASE_INTER_RANK	-1.085870	-
DOCK_BASE_INTER_RANK	-0.613783	-
DOCK_BASE_INTER_RANK	-0.882250	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	3.218237	-
DOCK_FINAL_RANK	3.033439	-
DOCK_FINAL_RANK	3.200041	-
DOCK_FINAL_RANK	8.275984	-
DOCK_FINAL_RANK	3.980037	-
DOCK_FINAL_RANK	2.810849	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA162	1	-
DOCK_IFP::A:ALA182	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA365	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE285	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LYS16	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET393	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO204	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL366	1	-
DOCK_IFP::B:ALA41	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASN179	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLU202	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:PRO164	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	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_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.656022	-
DOCK_MAX_CLASH_OVERLAP	0.701967	-
DOCK_MAX_CLASH_OVERLAP	0.646444	-
DOCK_MAX_CLASH_OVERLAP	0.691899	-
DOCK_MAX_CLASH_OVERLAP	0.646515	-
DOCK_MAX_CLASH_OVERLAP	0.671783	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	3.070329	-
DOCK_PRE_RANK	2.911382	-
DOCK_PRE_RANK	3.096968	-
DOCK_PRE_RANK	8.082117	-
DOCK_PRE_RANK	3.809260	-
DOCK_PRE_RANK	2.638905	-
DOCK_PRIMARY_POSE_ID	3147	-
DOCK_PRIMARY_POSE_ID	5212	-
DOCK_PRIMARY_POSE_ID	11355	-
DOCK_PRIMARY_POSE_ID	12644	-
DOCK_PRIMARY_POSE_ID	13359	-
DOCK_PRIMARY_POSE_ID	14037	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA182;A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:LYS16;A:MET183;A:NDP302;A:PHE113;A:SER227;A:TYR191;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA162;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO204;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ALA363;A:ALA365;A:ARG228;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL366	-
DOCK_RESIDUE_CONTACTS	C:ARG287;C:ASN179;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PRO164;C:PRO336;C:SER178;C:THR335;C:THR51;C:VAL55	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ALA41;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	C(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1	-
DOCK_SCAFFOLD	C(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1	-
DOCK_SCAFFOLD	C(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1	-
DOCK_SCAFFOLD	C(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1	-
DOCK_SCAFFOLD	C(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1	-
DOCK_SCAFFOLD	C(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1	-
DOCK_SCORE	-24.406200	-
DOCK_SCORE	-31.748600	-
DOCK_SCORE	-23.964700	-
DOCK_SCORE	-27.750600	-
DOCK_SCORE	-15.551000	-
DOCK_SCORE	-20.301500	-
DOCK_SCORE_INTER	-28.085800	-
DOCK_SCORE_INTER	-34.919200	-
DOCK_SCORE_INTER	-24.551600	-
DOCK_SCORE_INTER	-34.747800	-
DOCK_SCORE_INTER	-19.641100	-
DOCK_SCORE_INTER	-28.232000	-
DOCK_SCORE_INTER_KCAL	-6.708181	-
DOCK_SCORE_INTER_KCAL	-8.340311	-
DOCK_SCORE_INTER_KCAL	-5.864051	-
DOCK_SCORE_INTER_KCAL	-8.299373	-
DOCK_SCORE_INTER_KCAL	-4.691198	-
DOCK_SCORE_INTER_KCAL	-6.743100	-
DOCK_SCORE_INTER_NORM	-0.877682	-
DOCK_SCORE_INTER_NORM	-1.091230	-
DOCK_SCORE_INTER_NORM	-0.767238	-
DOCK_SCORE_INTER_NORM	-1.085870	-
DOCK_SCORE_INTER_NORM	-0.613783	-
DOCK_SCORE_INTER_NORM	-0.882250	-
DOCK_SCORE_INTRA	3.679640	-
DOCK_SCORE_INTRA	3.170600	-
DOCK_SCORE_INTRA	0.586918	-
DOCK_SCORE_INTRA	6.060090	-
DOCK_SCORE_INTRA	4.090030	-
DOCK_SCORE_INTRA	7.930470	-
DOCK_SCORE_INTRA_KCAL	0.878867	-
DOCK_SCORE_INTRA_KCAL	0.757285	-
DOCK_SCORE_INTRA_KCAL	0.140183	-
DOCK_SCORE_INTRA_KCAL	1.447428	-
DOCK_SCORE_INTRA_KCAL	0.976887	-
DOCK_SCORE_INTRA_KCAL	1.894161	-
DOCK_SCORE_INTRA_NORM	0.114989	-
DOCK_SCORE_INTRA_NORM	0.099081	-
DOCK_SCORE_INTRA_NORM	0.018341	-
DOCK_SCORE_INTRA_NORM	0.189378	-
DOCK_SCORE_INTRA_NORM	0.127814	-
DOCK_SCORE_INTRA_NORM	0.247827	-
DOCK_SCORE_KCAL	-5.829323	-
DOCK_SCORE_KCAL	-7.583026	-
DOCK_SCORE_KCAL	-5.723873	-
DOCK_SCORE_KCAL	-6.628120	-
DOCK_SCORE_KCAL	-3.714294	-
DOCK_SCORE_KCAL	-4.848932	-
DOCK_SCORE_NORM	-0.762693	-
DOCK_SCORE_NORM	-0.992145	-
DOCK_SCORE_NORM	-0.748897	-
DOCK_SCORE_NORM	-0.867206	-
DOCK_SCORE_NORM	-0.485970	-
DOCK_SCORE_NORM	-0.634422	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.937138	-
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	0.029285	-
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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C20H17N6O4S2+	-
DOCK_SOURCE_FORMULA	C20H17N6O4S2+	-
DOCK_SOURCE_FORMULA	C20H17N6O4S2+	-
DOCK_SOURCE_FORMULA	C20H17N6O4S2+	-
DOCK_SOURCE_FORMULA	C20H17N6O4S2+	-
DOCK_SOURCE_FORMULA	C20H17N6O4S2+	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	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	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_LOGP	3.493800	-
DOCK_SOURCE_LOGP	3.493800	-
DOCK_SOURCE_LOGP	3.493800	-
DOCK_SOURCE_LOGP	3.493800	-
DOCK_SOURCE_LOGP	3.493800	-
DOCK_SOURCE_LOGP	3.493800	-
DOCK_SOURCE_MW	469.528000	-
DOCK_SOURCE_MW	469.528000	-
DOCK_SOURCE_MW	469.528000	-
DOCK_SOURCE_MW	469.528000	-
DOCK_SOURCE_MW	469.528000	-
DOCK_SOURCE_MW	469.528000	-
DOCK_SOURCE_NAME	Z49576389	-
DOCK_SOURCE_NAME	Z49576389	-
DOCK_SOURCE_NAME	Z49576389	-
DOCK_SOURCE_NAME	Z49576389	-
DOCK_SOURCE_NAME	Z49576389	-
DOCK_SOURCE_NAME	Z49576389	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	142.680000	-
DOCK_SOURCE_TPSA	142.680000	-
DOCK_SOURCE_TPSA	142.680000	-
DOCK_SOURCE_TPSA	142.680000	-
DOCK_SOURCE_TPSA	142.680000	-
DOCK_SOURCE_TPSA	142.680000	-
DOCK_STRAIN_DELTA	73.416607	-
DOCK_STRAIN_DELTA	64.041649	-
DOCK_STRAIN_DELTA	56.968999	-
DOCK_STRAIN_DELTA	89.742964	-
DOCK_STRAIN_DELTA	81.574492	-
DOCK_STRAIN_DELTA	81.989119	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T05	-
DOCK_TARGET	T08	-
DOCK_TARGET	T17	-
DOCK_TARGET	T19	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
EXACT_MASS	469.07472144409	Da
FORMULA	C20H17N6O4S2+	-
HBA	7	-
HBD	3	-
LOGP	3.493800000000001	-
MOL_WEIGHT	469.5280000000002	g/mol
QED_SCORE	0.27924688241680046	-
ROTATABLE_BONDS	7	-
TPSA	142.67999999999998	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
T17	T17	selection_import_t17	1	3.2000412737749646	-23.9647	-	-	-	Best 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
512	3.2000412737749646	-0.767238	-23.9647	9	20	-	-	-	-	-	-	no	geometry warning; 11 clashes; 1 protein clash; high strain Δ 57.0	Open pose

Loading PharmaFP-250 analysis…

Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.

Loading…

Edit compound

Z49576389

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