Compound detail

SMILES: Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c(O)c1

Formula: C18H17N3O4 | MW: 339.35100000000006

LogP: 1.7326199999999998 | TPSA: 104.19

HBA/HBD: 4/3 | RotB: 4

InChIKey: CXZGLFLNQFDSBJ-UHFFFAOYSA-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) H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol

Ring system

Benzene ×2 Pyrimidine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.989145	-
DOCK_BASE_INTER_RANK	-1.260560	-
DOCK_BASE_INTER_RANK	-1.317130	-
DOCK_BASE_INTER_RANK	-1.052930	-
DOCK_BASE_INTER_RANK	-1.105610	-
DOCK_BASE_INTER_RANK	-1.297870	-
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	14.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	1.416118	-
DOCK_FINAL_RANK	2.900325	-
DOCK_FINAL_RANK	2.318398	-
DOCK_FINAL_RANK	2.361478	-
DOCK_FINAL_RANK	1.384239	-
DOCK_FINAL_RANK	2.358570	-
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:ALA34	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP301	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:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:TYR98	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY75	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET78	1	-
DOCK_IFP::B:PHE55	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	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: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_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	0.612851	-
DOCK_MAX_CLASH_OVERLAP	0.612818	-
DOCK_MAX_CLASH_OVERLAP	0.612801	-
DOCK_MAX_CLASH_OVERLAP	0.653350	-
DOCK_MAX_CLASH_OVERLAP	0.612797	-
DOCK_MAX_CLASH_OVERLAP	0.653341	-
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	1.397381	-
DOCK_PRE_RANK	2.882764	-
DOCK_PRE_RANK	2.290728	-
DOCK_PRE_RANK	2.325997	-
DOCK_PRE_RANK	1.361286	-
DOCK_PRE_RANK	2.308798	-
DOCK_PRIMARY_POSE_ID	3920	-
DOCK_PRIMARY_POSE_ID	4593	-
DOCK_PRIMARY_POSE_ID	5276	-
DOCK_PRIMARY_POSE_ID	5959	-
DOCK_PRIMARY_POSE_ID	7985	-
DOCK_PRIMARY_POSE_ID	12744	-
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_t06	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR86;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	C:ALA365;C:ARG287;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_SCAFFOLD	O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1	-
DOCK_SCAFFOLD	O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1	-
DOCK_SCAFFOLD	O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1	-
DOCK_SCAFFOLD	O=C(CCn1cnc(=O)c2ccccc21)Nc1ccccc1	-
DOCK_SCAFFOLD	O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1	-
DOCK_SCAFFOLD	O=C(CCn1cnc(=O)c2ccccc21)Nc1ccccc1	-
DOCK_SCORE	-24.122000	-
DOCK_SCORE	-33.720900	-
DOCK_SCORE	-34.782100	-
DOCK_SCORE	-26.484400	-
DOCK_SCORE	-24.951800	-
DOCK_SCORE	-36.873300	-
DOCK_SCORE_INTER	-24.728600	-
DOCK_SCORE_INTER	-31.514100	-
DOCK_SCORE_INTER	-32.928200	-
DOCK_SCORE_INTER	-26.323300	-
DOCK_SCORE_INTER	-27.640200	-
DOCK_SCORE_INTER	-32.446600	-
DOCK_SCORE_INTER_KCAL	-5.906327	-
DOCK_SCORE_INTER_KCAL	-7.527017	-
DOCK_SCORE_INTER_KCAL	-7.864769	-
DOCK_SCORE_INTER_KCAL	-6.287215	-
DOCK_SCORE_INTER_KCAL	-6.601751	-
DOCK_SCORE_INTER_KCAL	-7.749741	-
DOCK_SCORE_INTER_NORM	-0.989145	-
DOCK_SCORE_INTER_NORM	-1.260560	-
DOCK_SCORE_INTER_NORM	-1.317130	-
DOCK_SCORE_INTER_NORM	-1.052930	-
DOCK_SCORE_INTER_NORM	-1.105610	-
DOCK_SCORE_INTER_NORM	-1.297870	-
DOCK_SCORE_INTRA	0.602046	-
DOCK_SCORE_INTRA	-2.206800	-
DOCK_SCORE_INTRA	-1.853900	-
DOCK_SCORE_INTRA	-0.161102	-
DOCK_SCORE_INTRA	2.688330	-
DOCK_SCORE_INTRA	-4.426690	-
DOCK_SCORE_INTRA_KCAL	0.143796	-
DOCK_SCORE_INTRA_KCAL	-0.527085	-
DOCK_SCORE_INTRA_KCAL	-0.442797	-
DOCK_SCORE_INTRA_KCAL	-0.038479	-
DOCK_SCORE_INTRA_KCAL	0.642097	-
DOCK_SCORE_INTRA_KCAL	-1.057297	-
DOCK_SCORE_INTRA_NORM	0.024082	-
DOCK_SCORE_INTRA_NORM	-0.088272	-
DOCK_SCORE_INTRA_NORM	-0.074156	-
DOCK_SCORE_INTRA_NORM	-0.006444	-
DOCK_SCORE_INTRA_NORM	0.107533	-
DOCK_SCORE_INTRA_NORM	-0.177068	-
DOCK_SCORE_KCAL	-5.761443	-
DOCK_SCORE_KCAL	-8.054102	-
DOCK_SCORE_KCAL	-8.307565	-
DOCK_SCORE_KCAL	-6.325693	-
DOCK_SCORE_KCAL	-5.959638	-
DOCK_SCORE_KCAL	-8.807040	-
DOCK_SCORE_NORM	-0.964881	-
DOCK_SCORE_NORM	-1.348840	-
DOCK_SCORE_NORM	-1.391280	-
DOCK_SCORE_NORM	-1.059370	-
DOCK_SCORE_NORM	-0.998074	-
DOCK_SCORE_NORM	-1.474930	-
DOCK_SCORE_RESTR	0.004554	-
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	0.000182	-
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	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C18H17N3O4	-
DOCK_SOURCE_FORMULA	C18H17N3O4	-
DOCK_SOURCE_FORMULA	C18H17N3O4	-
DOCK_SOURCE_FORMULA	C18H17N3O4	-
DOCK_SOURCE_FORMULA	C18H17N3O4	-
DOCK_SOURCE_FORMULA	C18H17N3O4	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	4.000000	-
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	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	1.732620	-
DOCK_SOURCE_LOGP	1.732620	-
DOCK_SOURCE_LOGP	1.732620	-
DOCK_SOURCE_LOGP	2.144920	-
DOCK_SOURCE_LOGP	1.732620	-
DOCK_SOURCE_LOGP	2.144920	-
DOCK_SOURCE_MW	339.351000	-
DOCK_SOURCE_MW	339.351000	-
DOCK_SOURCE_MW	339.351000	-
DOCK_SOURCE_MW	339.351000	-
DOCK_SOURCE_MW	339.351000	-
DOCK_SOURCE_MW	339.351000	-
DOCK_SOURCE_NAME	Z184977544	-
DOCK_SOURCE_NAME	Z184977544	-
DOCK_SOURCE_NAME	Z184977544	-
DOCK_SOURCE_NAME	Z184977544	-
DOCK_SOURCE_NAME	Z184977544	-
DOCK_SOURCE_NAME	Z184977544	-
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	104.190000	-
DOCK_SOURCE_TPSA	104.190000	-
DOCK_SOURCE_TPSA	104.190000	-
DOCK_SOURCE_TPSA	104.450000	-
DOCK_SOURCE_TPSA	104.190000	-
DOCK_SOURCE_TPSA	104.450000	-
DOCK_STRAIN_DELTA	14.789806	-
DOCK_STRAIN_DELTA	13.661159	-
DOCK_STRAIN_DELTA	21.961020	-
DOCK_STRAIN_DELTA	26.987065	-
DOCK_STRAIN_DELTA	18.432928	-
DOCK_STRAIN_DELTA	34.662151	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T09	-
DOCK_TARGET	T12	-
DOCK_TARGET	T19	-
EXACT_MASS	339.12190602400005	Da
FORMULA	C18H17N3O4	-
HBA	4	-
HBD	3	-
LOGP	1.7326199999999998	-
MOL_WEIGHT	339.35100000000006	g/mol
QED_SCORE	0.629706369076808	-
ROTATABLE_BONDS	4	-
TPSA	104.19	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
T12	T12	selection_import_t12	1	1.3842393497320211	-24.9518	-	-	-	Best pose

T12 — T12 1 poses · report selection_import_t12

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
533	1.3842393497320211	-1.10561	-24.9518	10	20	-	-	-	-	-	-	no	geometry warning; 11 clashes; 8 protein contact 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

Z184977544

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