Compound detail

SMILES: Oc1ccc([C@@H]2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1

Formula: C16H17ClNO3+ | MW: 306.769

LogP: 1.7082 | TPSA: 77.30000000000001

HBA/HBD: 3/4 | RotB: 1

InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-O

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

Catechol H-bond donor ×4 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Chlorine

Ring system

Benzene ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.270880	-
DOCK_BASE_INTER_RANK	-1.301800	-
DOCK_BASE_INTER_RANK	-1.152900	-
DOCK_BASE_INTER_RANK	-1.438940	-
DOCK_BASE_INTER_RANK	-1.188900	-
DOCK_BASE_INTER_RANK	-1.426690	-
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	9.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	3.271000	-
DOCK_FINAL_RANK	3.976350	-
DOCK_FINAL_RANK	4.466630	-
DOCK_FINAL_RANK	2.321634	-
DOCK_FINAL_RANK	3.212659	-
DOCK_FINAL_RANK	1.706035	-
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:ALA32	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY39	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE182	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:LEU377	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:PRO70	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER218	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:THR217	1	-
DOCK_IFP::A:THR360	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL381	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET75	1	-
DOCK_IFP::B:PHE55	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR46	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_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.622933	-
DOCK_MAX_CLASH_OVERLAP	0.623162	-
DOCK_MAX_CLASH_OVERLAP	0.622908	-
DOCK_MAX_CLASH_OVERLAP	0.623012	-
DOCK_MAX_CLASH_OVERLAP	0.649476	-
DOCK_MAX_CLASH_OVERLAP	0.623024	-
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	3.254154	-
DOCK_PRE_RANK	3.956905	-
DOCK_PRE_RANK	4.450980	-
DOCK_PRE_RANK	2.304543	-
DOCK_PRE_RANK	3.188539	-
DOCK_PRE_RANK	1.678052	-
DOCK_PRIMARY_POSE_ID	1789	-
DOCK_PRIMARY_POSE_ID	5828	-
DOCK_PRIMARY_POSE_ID	7161	-
DOCK_PRIMARY_POSE_ID	8518	-
DOCK_PRIMARY_POSE_ID	11294	-
DOCK_PRIMARY_POSE_ID	13976	-
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_t03	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:ILE182;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:ASN125;A:GLN124;A:GLY39;A:HIS144;A:ILE126;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO70;A:SER218;A:THR217;A:THR71;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ALA363;A:ARG228;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:ILE378;A:LEU377;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL381	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:MET75;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	c1ccc(C2C[NH2+]CCc3ccccc32)cc1	-
DOCK_SCAFFOLD	c1ccc(C2C[NH2+]CCc3ccccc32)cc1	-
DOCK_SCAFFOLD	c1ccc(C2C[NH2+]CCc3ccccc32)cc1	-
DOCK_SCAFFOLD	c1ccc(C2C[NH2+]CCc3ccccc32)cc1	-
DOCK_SCAFFOLD	c1ccc(C2C[NH2+]CCc3ccccc32)cc1	-
DOCK_SCAFFOLD	c1ccc(C2C[NH2+]CCc3ccccc32)cc1	-
DOCK_SCORE	-24.644300	-
DOCK_SCORE	-24.375700	-
DOCK_SCORE	-22.793800	-
DOCK_SCORE	-27.529000	-
DOCK_SCORE	-20.891700	-
DOCK_SCORE	-24.513900	-
DOCK_SCORE_INTER	-26.688500	-
DOCK_SCORE_INTER	-27.337800	-
DOCK_SCORE_INTER	-24.210800	-
DOCK_SCORE_INTER	-30.217600	-
DOCK_SCORE_INTER	-24.966800	-
DOCK_SCORE_INTER	-29.960500	-
DOCK_SCORE_INTER_KCAL	-6.374441	-
DOCK_SCORE_INTER_KCAL	-6.529524	-
DOCK_SCORE_INTER_KCAL	-5.782653	-
DOCK_SCORE_INTER_KCAL	-7.217353	-
DOCK_SCORE_INTER_KCAL	-5.963220	-
DOCK_SCORE_INTER_KCAL	-7.155946	-
DOCK_SCORE_INTER_NORM	-1.270880	-
DOCK_SCORE_INTER_NORM	-1.301800	-
DOCK_SCORE_INTER_NORM	-1.152900	-
DOCK_SCORE_INTER_NORM	-1.438940	-
DOCK_SCORE_INTER_NORM	-1.188900	-
DOCK_SCORE_INTER_NORM	-1.426690	-
DOCK_SCORE_INTRA	2.044230	-
DOCK_SCORE_INTRA	2.962080	-
DOCK_SCORE_INTRA	1.416980	-
DOCK_SCORE_INTRA	2.688690	-
DOCK_SCORE_INTRA	4.009260	-
DOCK_SCORE_INTRA	5.446590	-
DOCK_SCORE_INTRA_KCAL	0.488256	-
DOCK_SCORE_INTRA_KCAL	0.707481	-
DOCK_SCORE_INTRA_KCAL	0.338440	-
DOCK_SCORE_INTRA_KCAL	0.642183	-
DOCK_SCORE_INTRA_KCAL	0.957596	-
DOCK_SCORE_INTRA_KCAL	1.300896	-
DOCK_SCORE_INTRA_NORM	0.097344	-
DOCK_SCORE_INTRA_NORM	0.141051	-
DOCK_SCORE_INTRA_NORM	0.067475	-
DOCK_SCORE_INTRA_NORM	0.128033	-
DOCK_SCORE_INTRA_NORM	0.190917	-
DOCK_SCORE_INTRA_NORM	0.259361	-
DOCK_SCORE_KCAL	-5.886192	-
DOCK_SCORE_KCAL	-5.822038	-
DOCK_SCORE_KCAL	-5.444208	-
DOCK_SCORE_KCAL	-6.575192	-
DOCK_SCORE_KCAL	-4.989899	-
DOCK_SCORE_KCAL	-5.855047	-
DOCK_SCORE_NORM	-1.173540	-
DOCK_SCORE_NORM	-1.160750	-
DOCK_SCORE_NORM	-1.085420	-
DOCK_SCORE_NORM	-1.310900	-
DOCK_SCORE_NORM	-0.994842	-
DOCK_SCORE_NORM	-1.167330	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.065873	-
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_RESTR_NORM	0.003137	-
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	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T13_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C16H17ClNO3+	-
DOCK_SOURCE_FORMULA	C16H17ClNO3+	-
DOCK_SOURCE_FORMULA	C16H17ClNO3+	-
DOCK_SOURCE_FORMULA	C16H17ClNO3+	-
DOCK_SOURCE_FORMULA	C16H17ClNO3+	-
DOCK_SOURCE_FORMULA	C16H17ClNO3+	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
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_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_LOGP	1.708200	-
DOCK_SOURCE_LOGP	1.708200	-
DOCK_SOURCE_LOGP	1.708200	-
DOCK_SOURCE_LOGP	1.708200	-
DOCK_SOURCE_LOGP	1.708200	-
DOCK_SOURCE_LOGP	1.708200	-
DOCK_SOURCE_MW	306.769000	-
DOCK_SOURCE_MW	306.769000	-
DOCK_SOURCE_MW	306.769000	-
DOCK_SOURCE_MW	306.769000	-
DOCK_SOURCE_MW	306.769000	-
DOCK_SOURCE_MW	306.769000	-
DOCK_SOURCE_NAME	Z1521553711	-
DOCK_SOURCE_NAME	Z1521553711	-
DOCK_SOURCE_NAME	Z1521553711	-
DOCK_SOURCE_NAME	Z1521553711	-
DOCK_SOURCE_NAME	Z1521553711	-
DOCK_SOURCE_NAME	Z1521553711	-
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	77.300000	-
DOCK_SOURCE_TPSA	77.300000	-
DOCK_SOURCE_TPSA	77.300000	-
DOCK_SOURCE_TPSA	77.300000	-
DOCK_SOURCE_TPSA	77.300000	-
DOCK_SOURCE_TPSA	77.300000	-
DOCK_STRAIN_DELTA	12.944650	-
DOCK_STRAIN_DELTA	15.441608	-
DOCK_STRAIN_DELTA	11.690073	-
DOCK_STRAIN_DELTA	13.192324	-
DOCK_STRAIN_DELTA	19.350275	-
DOCK_STRAIN_DELTA	22.179227	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T03	-
DOCK_TARGET	T09	-
DOCK_TARGET	T11	-
DOCK_TARGET	T13	-
DOCK_TARGET	T17	-
DOCK_TARGET	T21	-
EXACT_MASS	306.08914750409	Da
FORMULA	C16H17ClNO3+	-
HBA	3	-
HBD	4	-
LOGP	1.7082	-
MOL_WEIGHT	306.769	g/mol
QED_SCORE	0.6058045539970717	-
ROTATABLE_BONDS	1	-
TPSA	77.30000000000001	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
T17	T17	selection_import_t17	1	3.2126587318185202	-20.8917	-	-	-	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
451	3.2126587318185202	-1.1889	-20.8917	6	14	-	-	-	-	-	-	no	geometry warning; 10 clashes; 2 protein clashes	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

Z1521553711

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