Compound detail

SMILES: O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1

Formula: C18H12ClN3O2S | MW: 369.8330000000001

LogP: 4.237200000000002 | TPSA: 71.95

HBA/HBD: 4/1 | RotB: 3

InChIKey: SGXPMUXCSGOXQW-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Sulfonamide Chlorine

Ring system

Benzene ×3 Quinazoline Quinoxaline Pyrazine Naphthalene

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.023450	-
DOCK_BASE_INTER_RANK	-1.156160	-
DOCK_BASE_INTER_RANK	-1.142680	-
DOCK_BASE_INTER_RANK	-0.945221	-
DOCK_BASE_INTER_RANK	-1.212660	-
DOCK_BASE_INTER_RANK	-1.264170	-
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	14.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	0.527086	-
DOCK_FINAL_RANK	1.744303	-
DOCK_FINAL_RANK	2.905364	-
DOCK_FINAL_RANK	1.253750	-
DOCK_FINAL_RANK	0.235367	-
DOCK_FINAL_RANK	0.883165	-
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:ALA34	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL228	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:CYS52	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:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	1	-
DOCK_IFP::D:ARG287	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	0.680154	-
DOCK_MAX_CLASH_OVERLAP	0.680211	-
DOCK_MAX_CLASH_OVERLAP	0.680182	-
DOCK_MAX_CLASH_OVERLAP	0.680157	-
DOCK_MAX_CLASH_OVERLAP	0.680215	-
DOCK_MAX_CLASH_OVERLAP	0.680195	-
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	0.493650	-
DOCK_PRE_RANK	1.720912	-
DOCK_PRE_RANK	2.883760	-
DOCK_PRE_RANK	1.222273	-
DOCK_PRE_RANK	0.204480	-
DOCK_PRE_RANK	0.850283	-
DOCK_PRIMARY_POSE_ID	1255	-
DOCK_PRIMARY_POSE_ID	2610	-
DOCK_PRIMARY_POSE_ID	3267	-
DOCK_PRIMARY_POSE_ID	3944	-
DOCK_PRIMARY_POSE_ID	4619	-
DOCK_PRIMARY_POSE_ID	12765	-
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_t02	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL228;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc2ccccc2n1)c1ccc2ccccc2c1	-
DOCK_SCORE	-24.840800	-
DOCK_SCORE	-28.519100	-
DOCK_SCORE	-26.402000	-
DOCK_SCORE	-20.813400	-
DOCK_SCORE	-29.405600	-
DOCK_SCORE	-29.038300	-
DOCK_SCORE_INTER	-25.586200	-
DOCK_SCORE_INTER	-28.904000	-
DOCK_SCORE_INTER	-28.567100	-
DOCK_SCORE_INTER	-23.630500	-
DOCK_SCORE_INTER	-30.316600	-
DOCK_SCORE_INTER	-31.604300	-
DOCK_SCORE_INTER_KCAL	-6.111162	-
DOCK_SCORE_INTER_KCAL	-6.903605	-
DOCK_SCORE_INTER_KCAL	-6.823138	-
DOCK_SCORE_INTER_KCAL	-5.644050	-
DOCK_SCORE_INTER_KCAL	-7.240999	-
DOCK_SCORE_INTER_KCAL	-7.548561	-
DOCK_SCORE_INTER_NORM	-1.023450	-
DOCK_SCORE_INTER_NORM	-1.156160	-
DOCK_SCORE_INTER_NORM	-1.142680	-
DOCK_SCORE_INTER_NORM	-0.945221	-
DOCK_SCORE_INTER_NORM	-1.212660	-
DOCK_SCORE_INTER_NORM	-1.264170	-
DOCK_SCORE_INTRA	0.745453	-
DOCK_SCORE_INTRA	0.384829	-
DOCK_SCORE_INTRA	2.165110	-
DOCK_SCORE_INTRA	2.817110	-
DOCK_SCORE_INTRA	0.911039	-
DOCK_SCORE_INTRA	2.566030	-
DOCK_SCORE_INTRA_KCAL	0.178048	-
DOCK_SCORE_INTRA_KCAL	0.091915	-
DOCK_SCORE_INTRA_KCAL	0.517128	-
DOCK_SCORE_INTRA_KCAL	0.672855	-
DOCK_SCORE_INTRA_KCAL	0.217598	-
DOCK_SCORE_INTRA_KCAL	0.612886	-
DOCK_SCORE_INTRA_NORM	0.029818	-
DOCK_SCORE_INTRA_NORM	0.015393	-
DOCK_SCORE_INTRA_NORM	0.086604	-
DOCK_SCORE_INTRA_NORM	0.112684	-
DOCK_SCORE_INTRA_NORM	0.036442	-
DOCK_SCORE_INTRA_NORM	0.102641	-
DOCK_SCORE_KCAL	-5.933126	-
DOCK_SCORE_KCAL	-6.811673	-
DOCK_SCORE_KCAL	-6.306012	-
DOCK_SCORE_KCAL	-4.971197	-
DOCK_SCORE_KCAL	-7.023410	-
DOCK_SCORE_KCAL	-6.935682	-
DOCK_SCORE_NORM	-0.993631	-
DOCK_SCORE_NORM	-1.140770	-
DOCK_SCORE_NORM	-1.056080	-
DOCK_SCORE_NORM	-0.832537	-
DOCK_SCORE_NORM	-1.176220	-
DOCK_SCORE_NORM	-1.161530	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
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_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	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T04_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	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C18H12ClN3O2S	-
DOCK_SOURCE_FORMULA	C18H12ClN3O2S	-
DOCK_SOURCE_FORMULA	C18H12ClN3O2S	-
DOCK_SOURCE_FORMULA	C18H12ClN3O2S	-
DOCK_SOURCE_FORMULA	C18H12ClN3O2S	-
DOCK_SOURCE_FORMULA	C18H12ClN3O2S	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_LOGP	4.237200	-
DOCK_SOURCE_LOGP	4.237200	-
DOCK_SOURCE_LOGP	4.237200	-
DOCK_SOURCE_LOGP	4.237200	-
DOCK_SOURCE_LOGP	4.237200	-
DOCK_SOURCE_LOGP	4.237200	-
DOCK_SOURCE_MW	369.833000	-
DOCK_SOURCE_MW	369.833000	-
DOCK_SOURCE_MW	369.833000	-
DOCK_SOURCE_MW	369.833000	-
DOCK_SOURCE_MW	369.833000	-
DOCK_SOURCE_MW	369.833000	-
DOCK_SOURCE_NAME	Z56948577	-
DOCK_SOURCE_NAME	Z56948577	-
DOCK_SOURCE_NAME	Z56948577	-
DOCK_SOURCE_NAME	Z56948577	-
DOCK_SOURCE_NAME	Z56948577	-
DOCK_SOURCE_NAME	Z56948577	-
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	71.950000	-
DOCK_SOURCE_TPSA	71.950000	-
DOCK_SOURCE_TPSA	71.950000	-
DOCK_SOURCE_TPSA	71.950000	-
DOCK_SOURCE_TPSA	71.950000	-
DOCK_SOURCE_TPSA	71.950000	-
DOCK_STRAIN_DELTA	25.746829	-
DOCK_STRAIN_DELTA	18.780996	-
DOCK_STRAIN_DELTA	17.326861	-
DOCK_STRAIN_DELTA	24.512589	-
DOCK_STRAIN_DELTA	24.131794	-
DOCK_STRAIN_DELTA	25.402894	-
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	T02	-
DOCK_TARGET	T04	-
DOCK_TARGET	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T19	-
EXACT_MASS	369.033875304	Da
FORMULA	C18H12ClN3O2S	-
HBA	4	-
HBD	1	-
LOGP	4.237200000000002	-
MOL_WEIGHT	369.8330000000001	g/mol
QED_SCORE	0.5859834058461824	-
ROTATABLE_BONDS	3	-
TPSA	71.95	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	2.905364240290589	-26.402	-	-	-	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
557	2.905364240290589	-1.14268	-26.402	3	15	-	-	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes; 2 cofactor-context 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

Z56948577

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