Compound detail

SMILES: NC(=O)Nc1c(C(N)=O)cc(-c2ccccc2)oc1=O

Formula: C13H11N3O4 | MW: 273.248

LogP: 0.8962999999999999 | TPSA: 128.42000000000002

HBA/HBD: 4/3 | RotB: 3

InChIKey: YFZIDSHMWNQRTE-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Anthracene Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor O ×4 H-bond donor ×3 Gatekeeper aromatic Metal chelator ×3

Functional group

Carbonyl ×2 Amide ×3 Primary amine ×2 Secondary amine Urea

Ring system

Benzene

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.683350	-
DOCK_BASE_INTER_RANK	-1.220820	-
DOCK_BASE_INTER_RANK	-1.229030	-
DOCK_BASE_INTER_RANK	-1.805510	-
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	12.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	10	-
DOCK_FINAL_RANK	0.523891	-
DOCK_FINAL_RANK	0.627887	-
DOCK_FINAL_RANK	1.379962	-
DOCK_FINAL_RANK	3.407534	-
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:ALA15	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP48	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET78	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE233	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:PRO91	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR117	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL47	1	-
DOCK_IFP::A:VAL97	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	0.740477	-
DOCK_MAX_CLASH_OVERLAP	0.612510	-
DOCK_MAX_CLASH_OVERLAP	0.612511	-
DOCK_MAX_CLASH_OVERLAP	0.709779	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	1.353914	-
DOCK_PRE_RANK	0.604038	-
DOCK_PRE_RANK	0.501213	-
DOCK_PRE_RANK	3.381750	-
DOCK_PRIMARY_POSE_ID	3601	-
DOCK_PRIMARY_POSE_ID	6239	-
DOCK_PRIMARY_POSE_ID	4270	-
DOCK_PRIMARY_POSE_ID	4968	-
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_t10	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:GLY205;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG144;A:ASN106;A:ASP13;A:ASP48;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:LEU101;A:MET78;A:THR117;A:THR74;A:TYR49;A:VAL47;A:VAL97	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:GLY205;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_SCAFFOLD	O=c1cccc(-c2ccccc2)o1	-
DOCK_SCAFFOLD	O=c1cccc(-c2ccccc2)o1	-
DOCK_SCAFFOLD	O=c1cccc(-c2ccccc2)o1	-
DOCK_SCAFFOLD	O=c1cccc(-c2ccccc2)o1	-
DOCK_SCORE	-35.344900	-
DOCK_SCORE	-24.468700	-
DOCK_SCORE	-37.306600	-
DOCK_SCORE	-23.026100	-
DOCK_SCORE_INTER	-33.666900	-
DOCK_SCORE_INTER	-36.110200	-
DOCK_SCORE_INTER	-24.416500	-
DOCK_SCORE_INTER	-24.580500	-
DOCK_SCORE_INTER_KCAL	-8.041204	-
DOCK_SCORE_INTER_KCAL	-5.831783	-
DOCK_SCORE_INTER_KCAL	-5.870954	-
DOCK_SCORE_INTER_KCAL	-8.624777	-
DOCK_SCORE_INTER_NORM	-1.220820	-
DOCK_SCORE_INTER_NORM	-1.805510	-
DOCK_SCORE_INTER_NORM	-1.229030	-
DOCK_SCORE_INTER_NORM	-1.683350	-
DOCK_SCORE_INTRA	-1.678020	-
DOCK_SCORE_INTRA	-1.196420	-
DOCK_SCORE_INTRA	-0.052240	-
DOCK_SCORE_INTRA	1.554420	-
DOCK_SCORE_INTRA_KCAL	-0.285760	-
DOCK_SCORE_INTRA_KCAL	0.371267	-
DOCK_SCORE_INTRA_KCAL	-0.400788	-
DOCK_SCORE_INTRA_KCAL	-0.012477	-
DOCK_SCORE_INTRA_NORM	0.077721	-
DOCK_SCORE_INTRA_NORM	-0.059821	-
DOCK_SCORE_INTRA_NORM	-0.002612	-
DOCK_SCORE_INTRA_NORM	-0.083901	-
DOCK_SCORE_KCAL	-8.910532	-
DOCK_SCORE_KCAL	-8.441988	-
DOCK_SCORE_KCAL	-5.499692	-
DOCK_SCORE_KCAL	-5.844251	-
DOCK_SCORE_NORM	-1.767250	-
DOCK_SCORE_NORM	-1.223440	-
DOCK_SCORE_NORM	-1.865330	-
DOCK_SCORE_NORM	-1.151300	-
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	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C13H11N3O4	-
DOCK_SOURCE_FORMULA	C13H11N3O4	-
DOCK_SOURCE_FORMULA	C13H11N3O4	-
DOCK_SOURCE_FORMULA	C13H11N3O4	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_LOGP	0.896300	-
DOCK_SOURCE_LOGP	0.896300	-
DOCK_SOURCE_LOGP	0.896300	-
DOCK_SOURCE_LOGP	0.896300	-
DOCK_SOURCE_MW	273.248000	-
DOCK_SOURCE_MW	273.248000	-
DOCK_SOURCE_MW	273.248000	-
DOCK_SOURCE_MW	273.248000	-
DOCK_SOURCE_NAME	ulfkktlib_3082	-
DOCK_SOURCE_NAME	ulfkktlib_3082	-
DOCK_SOURCE_NAME	ulfkktlib_3082	-
DOCK_SOURCE_NAME	ulfkktlib_3082	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	128.420000	-
DOCK_SOURCE_TPSA	128.420000	-
DOCK_SOURCE_TPSA	128.420000	-
DOCK_SOURCE_TPSA	128.420000	-
DOCK_STRAIN_DELTA	19.139909	-
DOCK_STRAIN_DELTA	20.605802	-
DOCK_STRAIN_DELTA	20.799907	-
DOCK_STRAIN_DELTA	18.211097	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T10	-
DOCK_TARGET	T06	-
EXACT_MASS	273.07495583200006	Da
FORMULA	C13H11N3O4	-
HBA	4	-
HBD	3	-
LOGP	0.8962999999999999	-
MOL_WEIGHT	273.248	g/mol
QED_SCORE	0.7665863210587505	-
ROTATABLE_BONDS	3	-
TPSA	128.42000000000002	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
T08	T08	selection_import_t08	1 native pose available	0.5238914256082638	-35.3449	12	0.63	-	Best pose
T07	T07	selection_import_t07	1 native pose available	0.6278865935014418	-37.3066	12	0.63	-	Best pose
T06	T06	selection_import_t06	1 native pose available	1.379961937951141	-23.0261	17	0.81	-	Best pose
T10	T10	selection_import_t10	1 native pose available	3.4075341400814203	-24.4687	13	0.76	-	Best pose

T08 — T08 1 poses · report selection_import_t08

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
227	0.5238914256082638	-1.68335	-35.3449	11	12	12	0.63	0.67	0.60	0.80	-	no	geometry warning; 12 clashes; 5 protein contact clashes; 6 cofactor-context clashes	Open pose

T07 — T07 1 poses · report selection_import_t07

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
207	0.6278865935014418	-1.80551	-37.3066	12	12	12	0.63	0.67	0.60	0.80	-	no	geometry warning; 11 clashes; 7 protein contact clashes; 6 cofactor-context clashes	Open pose

T06 — T06 1 poses · report selection_import_t06

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
215	1.379961937951141	-1.22903	-23.0261	6	17	17	0.81	0.60	0.75	0.75	-	no	geometry warning; 9 clashes; 10 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.8	Open pose

T10 — T10 1 poses · report selection_import_t10

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
143	3.4075341400814203	-1.22082	-24.4687	9	18	13	0.76	0.31	0.27	0.36	-	no	geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 20.6	Open pose

Loading PharmaFP-250 analysis…

Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.

Loading…

Edit compound

ulfkktlib_3082

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