Compound detail

SMILES: C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(N)(=O)=O)cc1

Formula: C19H20N4O4S | MW: 400.46000000000015

LogP: 1.3804999999999998 | TPSA: 135.01

HBA/HBD: 5/3 | RotB: 6

InChIKey: HHRFLQNTWASYFZ-GFCCVEGCSA-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

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

Functional group

Carbonyl Amide Secondary amine Sulfonamide

Ring system

Benzene ×2 Pyrimidine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.920456	-
DOCK_BASE_INTER_RANK	-1.048390	-
DOCK_BASE_INTER_RANK	-0.916212	-
DOCK_BASE_INTER_RANK	-0.869779	-
DOCK_BASE_INTER_RANK	-0.894262	-
DOCK_BASE_INTER_RANK	-0.778701	-
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	13.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	2.647672	-
DOCK_FINAL_RANK	3.360269	-
DOCK_FINAL_RANK	3.463701	-
DOCK_FINAL_RANK	2.791538	-
DOCK_FINAL_RANK	3.687891	-
DOCK_FINAL_RANK	4.325700	-
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:ALA10	1	-
DOCK_IFP::A:ALA182	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY117	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:HIS182	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE233	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR114	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL61	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ASN208	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:SER76	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:VAL88	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	0.619168	-
DOCK_MAX_CLASH_OVERLAP	0.619121	-
DOCK_MAX_CLASH_OVERLAP	0.666305	-
DOCK_MAX_CLASH_OVERLAP	0.619195	-
DOCK_MAX_CLASH_OVERLAP	0.619148	-
DOCK_MAX_CLASH_OVERLAP	0.634526	-
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	2.612903	-
DOCK_PRE_RANK	3.336185	-
DOCK_PRE_RANK	3.420159	-
DOCK_PRE_RANK	2.747653	-
DOCK_PRE_RANK	3.657909	-
DOCK_PRE_RANK	4.284081	-
DOCK_PRIMARY_POSE_ID	554	-
DOCK_PRIMARY_POSE_ID	3214	-
DOCK_PRIMARY_POSE_ID	3900	-
DOCK_PRIMARY_POSE_ID	10055	-
DOCK_PRIMARY_POSE_ID	11392	-
DOCK_PRIMARY_POSE_ID	12072	-
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_t01	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA182;A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR114;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE47;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:THR184;A:TYR57;A:VAL32;A:VAL33;A:VAL61	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA77;B:ARG74;B:ASN208;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:SER76;B:TYR210;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ALA363;A:ARG228;A:ARG287;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:LEU332;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53	-
DOCK_SCAFFOLD	O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1	-
DOCK_SCAFFOLD	O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1	-
DOCK_SCAFFOLD	O=C(CCc1ncc2ccccc2n1)NCc1ccccc1	-
DOCK_SCAFFOLD	O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1	-
DOCK_SCAFFOLD	O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1	-
DOCK_SCAFFOLD	O=C(CCc1nc(=O)c2ccccc2[nH]1)NCc1ccccc1	-
DOCK_SCORE	-26.237200	-
DOCK_SCORE	-25.921100	-
DOCK_SCORE	-22.990500	-
DOCK_SCORE	-23.867700	-
DOCK_SCORE	-23.798600	-
DOCK_SCORE	-23.092400	-
DOCK_SCORE_INTER	-25.772800	-
DOCK_SCORE_INTER	-29.354900	-
DOCK_SCORE_INTER	-25.653900	-
DOCK_SCORE_INTER	-24.353800	-
DOCK_SCORE_INTER	-25.039300	-
DOCK_SCORE_INTER	-21.803600	-
DOCK_SCORE_INTER_KCAL	-6.155730	-
DOCK_SCORE_INTER_KCAL	-7.011300	-
DOCK_SCORE_INTER_KCAL	-6.127331	-
DOCK_SCORE_INTER_KCAL	-5.816808	-
DOCK_SCORE_INTER_KCAL	-5.980537	-
DOCK_SCORE_INTER_KCAL	-5.207703	-
DOCK_SCORE_INTER_NORM	-0.920456	-
DOCK_SCORE_INTER_NORM	-1.048390	-
DOCK_SCORE_INTER_NORM	-0.916212	-
DOCK_SCORE_INTER_NORM	-0.869779	-
DOCK_SCORE_INTER_NORM	-0.894262	-
DOCK_SCORE_INTER_NORM	-0.778701	-
DOCK_SCORE_INTRA	-0.464456	-
DOCK_SCORE_INTRA	3.433860	-
DOCK_SCORE_INTRA	2.634640	-
DOCK_SCORE_INTRA	0.486127	-
DOCK_SCORE_INTRA	1.240790	-
DOCK_SCORE_INTRA	-1.288740	-
DOCK_SCORE_INTRA_KCAL	-0.110933	-
DOCK_SCORE_INTRA_KCAL	0.820164	-
DOCK_SCORE_INTRA_KCAL	0.629273	-
DOCK_SCORE_INTRA_KCAL	0.116109	-
DOCK_SCORE_INTRA_KCAL	0.296358	-
DOCK_SCORE_INTRA_KCAL	-0.307810	-
DOCK_SCORE_INTRA_NORM	-0.016588	-
DOCK_SCORE_INTRA_NORM	0.122638	-
DOCK_SCORE_INTRA_NORM	0.094094	-
DOCK_SCORE_INTRA_NORM	0.017362	-
DOCK_SCORE_INTRA_NORM	0.044314	-
DOCK_SCORE_INTRA_NORM	-0.046026	-
DOCK_SCORE_KCAL	-6.266650	-
DOCK_SCORE_KCAL	-6.191151	-
DOCK_SCORE_KCAL	-5.491189	-
DOCK_SCORE_KCAL	-5.700705	-
DOCK_SCORE_KCAL	-5.684200	-
DOCK_SCORE_KCAL	-5.515527	-
DOCK_SCORE_NORM	-0.937044	-
DOCK_SCORE_NORM	-0.925752	-
DOCK_SCORE_NORM	-0.821088	-
DOCK_SCORE_NORM	-0.852418	-
DOCK_SCORE_NORM	-0.849948	-
DOCK_SCORE_NORM	-0.824728	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.028810	-
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	0.001029	-
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	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	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C19H20N4O4S	-
DOCK_SOURCE_FORMULA	C19H20N4O4S	-
DOCK_SOURCE_FORMULA	C19H20N4O4S	-
DOCK_SOURCE_FORMULA	C19H20N4O4S	-
DOCK_SOURCE_FORMULA	C19H20N4O4S	-
DOCK_SOURCE_FORMULA	C19H20N4O4S	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
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	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_LOGP	1.380500	-
DOCK_SOURCE_LOGP	1.380500	-
DOCK_SOURCE_LOGP	1.792800	-
DOCK_SOURCE_LOGP	1.380500	-
DOCK_SOURCE_LOGP	1.380500	-
DOCK_SOURCE_LOGP	1.380500	-
DOCK_SOURCE_MW	400.460000	-
DOCK_SOURCE_MW	400.460000	-
DOCK_SOURCE_MW	400.460000	-
DOCK_SOURCE_MW	400.460000	-
DOCK_SOURCE_MW	400.460000	-
DOCK_SOURCE_MW	400.460000	-
DOCK_SOURCE_NAME	Z27504791	-
DOCK_SOURCE_NAME	Z27504791	-
DOCK_SOURCE_NAME	Z27504791	-
DOCK_SOURCE_NAME	Z27504791	-
DOCK_SOURCE_NAME	Z27504791	-
DOCK_SOURCE_NAME	Z27504791	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	135.010000	-
DOCK_SOURCE_TPSA	135.010000	-
DOCK_SOURCE_TPSA	135.270000	-
DOCK_SOURCE_TPSA	135.010000	-
DOCK_SOURCE_TPSA	135.010000	-
DOCK_SOURCE_TPSA	135.010000	-
DOCK_STRAIN_DELTA	26.560808	-
DOCK_STRAIN_DELTA	19.322953	-
DOCK_STRAIN_DELTA	31.491923	-
DOCK_STRAIN_DELTA	31.672887	-
DOCK_STRAIN_DELTA	23.537428	-
DOCK_STRAIN_DELTA	30.464592	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T01	-
DOCK_TARGET	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T15	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
EXACT_MASS	400.12052611999997	Da
FORMULA	C19H20N4O4S	-
HBA	5	-
HBD	3	-
LOGP	1.3804999999999998	-
MOL_WEIGHT	400.46000000000015	g/mol
QED_SCORE	0.5743947083658002	-
ROTATABLE_BONDS	6	-
TPSA	135.01	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	3.687891063104616	-23.7986	-	-	-	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
549	3.687891063104616	-0.894262	-23.7986	9	17	-	-	-	-	-	-	no	geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 23.5	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

Z27504791

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