Compound detail

SMILES: CN(C)/C=C/c1cc2oc(=O)c(/N=C/C(C(=O)c3ccccc3)C(=O)c3ccccc3)cc2c(=O)o1

Formula: C28H22N2O6 | MW: 482.4920000000002

LogP: 4.362800000000004 | TPSA: 110.16000000000001

HBA/HBD: 8/- | RotB: 8

InChIKey: WRUIIYYZKCRLQI-BQXNYDTDSA-N

Recognized patterns

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

Highlighted: 1 pattern Amide Clear highlight

Bio motif

Aza-Michael acceptor H-bond acceptor N ×2 H-bond acceptor O ×6 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Ketone ×2 Tertiary amine Imine Alkene

Ring system

Benzene ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.807545	-
DOCK_BASE_INTER_RANK	-0.813304	-
DOCK_BASE_INTER_RANK	-0.898385	-
DOCK_BASE_INTER_RANK	-0.940500	-
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	17.000000	-
DOCK_CLASH_COUNT	18.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	18.000000	-
DOCK_CONTACT_COUNT	22.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	23.000000	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	3	-
DOCK_FINAL_RANK	3.037292	-
DOCK_FINAL_RANK	3.069702	-
DOCK_FINAL_RANK	4.212618	-
DOCK_FINAL_RANK	2.982314	-
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_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:ALA32	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS52	1	-
DOCK_IFP::C:CYS52	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:PRO435	1	-
DOCK_IFP::C:PRO435	1	-
DOCK_IFP::C:SER14	1	-
DOCK_IFP::C:SER162	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	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_MAX_CLASH_OVERLAP	0.612812	-
DOCK_MAX_CLASH_OVERLAP	0.620657	-
DOCK_MAX_CLASH_OVERLAP	0.612848	-
DOCK_MAX_CLASH_OVERLAP	0.619824	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	4.166920	-
DOCK_PRE_RANK	2.923256	-
DOCK_PRE_RANK	3.020734	-
DOCK_PRE_RANK	2.988394	-
DOCK_PRIMARY_POSE_ID	1609	-
DOCK_PRIMARY_POSE_ID	12448	-
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_t19	-
DOCK_REPORT_ID	selection_import_t03	-
DOCK_REPORT_ID	selection_import_t03	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:PRO435;C:SER14;C:SER162;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:PRO435;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_SCAFFOLD	O=C(c1ccccc1)C(C=Nc1cc2c(=O)occc2oc1=O)C(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=C(c1ccccc1)C(C=Nc1cc2c(=O)occc2oc1=O)C(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=C(c1ccccc1)C(C=Nc1cc2c(=O)occc2oc1=O)C(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=C(c1ccccc1)C(C=Nc1cc2c(=O)occc2oc1=O)C(=O)c1ccccc1	-
DOCK_SCORE	-30.279900	-
DOCK_SCORE	-29.902500	-
DOCK_SCORE	-30.780500	-
DOCK_SCORE	-28.253200	-
DOCK_SCORE_INTER	-29.278900	-
DOCK_SCORE_INTER	-29.071600	-
DOCK_SCORE_INTER	-33.858000	-
DOCK_SCORE_INTER	-32.341800	-
DOCK_SCORE_INTER_KCAL	-6.993148	-
DOCK_SCORE_INTER_KCAL	-8.086848	-
DOCK_SCORE_INTER_KCAL	-7.724710	-
DOCK_SCORE_INTER_KCAL	-6.943635	-
DOCK_SCORE_INTER_NORM	-0.807545	-
DOCK_SCORE_INTER_NORM	-0.940500	-
DOCK_SCORE_INTER_NORM	-0.813304	-
DOCK_SCORE_INTER_NORM	-0.898385	-
DOCK_SCORE_INTRA	-1.208290	-
DOCK_SCORE_INTRA	5.604740	-
DOCK_SCORE_INTRA	2.439370	-
DOCK_SCORE_INTRA	-1.501550	-
DOCK_SCORE_INTRA_KCAL	1.338670	-
DOCK_SCORE_INTRA_KCAL	-0.288595	-
DOCK_SCORE_INTRA_KCAL	0.582634	-
DOCK_SCORE_INTRA_KCAL	-0.358639	-
DOCK_SCORE_INTRA_NORM	-0.041710	-
DOCK_SCORE_INTRA_NORM	0.155687	-
DOCK_SCORE_INTRA_NORM	-0.033564	-
DOCK_SCORE_INTRA_NORM	0.067760	-
DOCK_SCORE_KCAL	-7.351799	-
DOCK_SCORE_KCAL	-6.748164	-
DOCK_SCORE_KCAL	-7.232233	-
DOCK_SCORE_KCAL	-7.142093	-
DOCK_SCORE_NORM	-0.830625	-
DOCK_SCORE_NORM	-0.841108	-
DOCK_SCORE_NORM	-0.784812	-
DOCK_SCORE_NORM	-0.855013	-
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_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_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_SOURCE_FILE	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C28H22N2O6	-
DOCK_SOURCE_FORMULA	C28H22N2O6	-
DOCK_SOURCE_FORMULA	C28H22N2O6	-
DOCK_SOURCE_FORMULA	C28H22N2O6	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HEAVY_ATOMS	36.000000	-
DOCK_SOURCE_HEAVY_ATOMS	36.000000	-
DOCK_SOURCE_HEAVY_ATOMS	36.000000	-
DOCK_SOURCE_HEAVY_ATOMS	36.000000	-
DOCK_SOURCE_LOGP	4.362800	-
DOCK_SOURCE_LOGP	4.362800	-
DOCK_SOURCE_LOGP	4.362800	-
DOCK_SOURCE_LOGP	4.362800	-
DOCK_SOURCE_MW	482.492000	-
DOCK_SOURCE_MW	482.492000	-
DOCK_SOURCE_MW	482.492000	-
DOCK_SOURCE_MW	482.492000	-
DOCK_SOURCE_NAME	ulfkktlib_2477	-
DOCK_SOURCE_NAME	ulfkktlib_3462	-
DOCK_SOURCE_NAME	ulfkktlib_2477	-
DOCK_SOURCE_NAME	ulfkktlib_3462	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	110.160000	-
DOCK_SOURCE_TPSA	110.160000	-
DOCK_SOURCE_TPSA	110.160000	-
DOCK_SOURCE_TPSA	110.160000	-
DOCK_STRAIN_DELTA	34.230691	-
DOCK_STRAIN_DELTA	39.039266	-
DOCK_STRAIN_DELTA	34.264980	-
DOCK_STRAIN_DELTA	32.614640	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T19	-
DOCK_TARGET	T19	-
DOCK_TARGET	T03	-
DOCK_TARGET	T03	-
EXACT_MASS	482.14778642399995	Da
FORMULA	C28H22N2O6	-
HBA	8	-
HBD	0	-
LOGP	4.362800000000004	-
MOL_WEIGHT	482.4920000000002	g/mol
QED_SCORE	0.2084051514599544	-
ROTATABLE_BONDS	8	-
TPSA	110.16000000000001	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
T19	T19	selection_import_t19	2 native pose available	2.982313699289413	-28.2532	8	0.30	-	Best pose
T03	T03	selection_import_t03	2 native pose available	3.0372924803511148	-30.2799	14	0.70	-	Best pose

T19 — T19 2 poses · report selection_import_t19

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
230	2.982313699289413	-0.9405	-28.2532	8	22	8	0.30	0.08	0.20	0.25	-	no	geometry warning; 18 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 39.0	Open pose
247	4.2126177606212805	-0.898385	-29.9025	9	23	7	0.26	0.08	0.20	0.25	-	no	geometry warning; 18 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 32.6	Open pose

T03 — T03 2 poses · report selection_import_t03

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
247	3.0372924803511148	-0.807545	-30.2799	3	18	14	0.70	0.29	0.20	0.20	-	no	geometry warning; 17 clashes; 1 protein clash; high strain Δ 34.2	Open pose
254	3.069701690650272	-0.813304	-30.7805	3	18	14	0.70	0.29	0.20	0.20	-	no	geometry warning; 16 clashes; 1 protein clash; high strain Δ 34.3	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

ulfkktlib_2477

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