Compound detail

SMILES: [NH3+][C@@H](Cc1nnc2ccc(-c3ccccc3)nn12)C(=O)O

Formula: C14H14N5O2+ | MW: 284.29900000000004

LogP: 0.028899999999999648 | TPSA: 108.02

HBA/HBD: 4/2 | RotB: 4

InChIKey: HZAHQQJSLVDOMF-JTQLQIEISA-O

Recognized patterns

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

Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Carboxylic acid

Ring system

Benzene Pyridazine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.412380	-
DOCK_BASE_INTER_RANK	-1.396090	-
DOCK_BASE_INTER_RANK	-1.128160	-
DOCK_BASE_INTER_RANK	-1.103870	-
DOCK_BASE_INTER_RANK	-1.088390	-
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	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	17	-
DOCK_FINAL_RANK	2.037126	-
DOCK_FINAL_RANK	2.529319	-
DOCK_FINAL_RANK	1.698992	-
DOCK_FINAL_RANK	3.104160	-
DOCK_FINAL_RANK	4.663318	-
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_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:ALA363	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG331	1	-
DOCK_IFP::A:ARG331	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:GLU50	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:HIS359	1	-
DOCK_IFP::A:HIS359	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE51	1	-
DOCK_IFP::A:LEU18	1	-
DOCK_IFP::A:LEU18	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU377	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET55	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:PHE230	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:THR360	1	-
DOCK_IFP::A:THR360	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP49	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL362	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_MAX_CLASH_OVERLAP	0.633897	-
DOCK_MAX_CLASH_OVERLAP	0.633809	-
DOCK_MAX_CLASH_OVERLAP	0.633817	-
DOCK_MAX_CLASH_OVERLAP	0.633781	-
DOCK_MAX_CLASH_OVERLAP	0.633877	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	1.978865	-
DOCK_PRE_RANK	2.477079	-
DOCK_PRE_RANK	1.630075	-
DOCK_PRE_RANK	3.072348	-
DOCK_PRE_RANK	4.628341	-
DOCK_PRIMARY_POSE_ID	2854	-
DOCK_PRIMARY_POSE_ID	3560	-
DOCK_PRIMARY_POSE_ID	11060	-
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_t05	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:LEU18;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:LEU18;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ASP54;A:GLU50;A:ILE160;A:ILE47;A:ILE51;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:THR86;A:TRP49;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA363;A:ARG331;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:HIS428;A:ILE378;A:LEU332;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362	-
DOCK_RESIDUE_CONTACTS	A:ARG331;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:HIS428;A:ILE378;A:LEU332;A:LEU377;A:SER364;A:THR360;A:THR374;A:VAL362	-
DOCK_SCAFFOLD	c1ccc(-c2ccc3nncn3n2)cc1	-
DOCK_SCAFFOLD	c1ccc(-c2ccc3nncn3n2)cc1	-
DOCK_SCAFFOLD	c1ccc(-c2ccc3nncn3n2)cc1	-
DOCK_SCAFFOLD	c1ccc(-c2ccc3nncn3n2)cc1	-
DOCK_SCAFFOLD	c1ccc(-c2ccc3nncn3n2)cc1	-
DOCK_SCORE	-25.835200	-
DOCK_SCORE	-25.451400	-
DOCK_SCORE	-19.844200	-
DOCK_SCORE	-21.560800	-
DOCK_SCORE	-21.649800	-
DOCK_SCORE_INTER	-29.660100	-
DOCK_SCORE_INTER	-29.317900	-
DOCK_SCORE_INTER	-23.691300	-
DOCK_SCORE_INTER	-23.181300	-
DOCK_SCORE_INTER	-22.856200	-
DOCK_SCORE_INTER_KCAL	-7.084196	-
DOCK_SCORE_INTER_KCAL	-7.002463	-
DOCK_SCORE_INTER_KCAL	-5.658572	-
DOCK_SCORE_INTER_KCAL	-5.536761	-
DOCK_SCORE_INTER_KCAL	-5.459112	-
DOCK_SCORE_INTER_NORM	-1.412380	-
DOCK_SCORE_INTER_NORM	-1.396090	-
DOCK_SCORE_INTER_NORM	-1.128160	-
DOCK_SCORE_INTER_NORM	-1.103870	-
DOCK_SCORE_INTER_NORM	-1.088390	-
DOCK_SCORE_INTRA	3.824890	-
DOCK_SCORE_INTRA	3.866550	-
DOCK_SCORE_INTRA	3.847120	-
DOCK_SCORE_INTRA	1.620490	-
DOCK_SCORE_INTRA	1.206410	-
DOCK_SCORE_INTRA_KCAL	0.913560	-
DOCK_SCORE_INTRA_KCAL	0.923510	-
DOCK_SCORE_INTRA_KCAL	0.918869	-
DOCK_SCORE_INTRA_KCAL	0.387048	-
DOCK_SCORE_INTRA_KCAL	0.288146	-
DOCK_SCORE_INTRA_NORM	0.182137	-
DOCK_SCORE_INTRA_NORM	0.184121	-
DOCK_SCORE_INTRA_NORM	0.183196	-
DOCK_SCORE_INTRA_NORM	0.077166	-
DOCK_SCORE_INTRA_NORM	0.057448	-
DOCK_SCORE_KCAL	-6.170634	-
DOCK_SCORE_KCAL	-6.078965	-
DOCK_SCORE_KCAL	-4.739708	-
DOCK_SCORE_KCAL	-5.149711	-
DOCK_SCORE_KCAL	-5.170968	-
DOCK_SCORE_NORM	-1.230250	-
DOCK_SCORE_NORM	-1.211970	-
DOCK_SCORE_NORM	-0.944962	-
DOCK_SCORE_NORM	-1.026700	-
DOCK_SCORE_NORM	-1.030940	-
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_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_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_SOURCE_FILE	T05_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	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C14H14N5O2+	-
DOCK_SOURCE_FORMULA	C14H14N5O2+	-
DOCK_SOURCE_FORMULA	C14H14N5O2+	-
DOCK_SOURCE_FORMULA	C14H14N5O2+	-
DOCK_SOURCE_FORMULA	C14H14N5O2+	-
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	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
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	0.028900	-
DOCK_SOURCE_LOGP	0.028900	-
DOCK_SOURCE_LOGP	0.028900	-
DOCK_SOURCE_LOGP	0.028900	-
DOCK_SOURCE_LOGP	0.028900	-
DOCK_SOURCE_MW	284.299000	-
DOCK_SOURCE_MW	284.299000	-
DOCK_SOURCE_MW	284.299000	-
DOCK_SOURCE_MW	284.299000	-
DOCK_SOURCE_MW	284.299000	-
DOCK_SOURCE_NAME	ulfkktlib_1043	-
DOCK_SOURCE_NAME	ulfkktlib_1063	-
DOCK_SOURCE_NAME	ulfkktlib_1043	-
DOCK_SOURCE_NAME	ulfkktlib_1043	-
DOCK_SOURCE_NAME	ulfkktlib_1063	-
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	108.020000	-
DOCK_SOURCE_TPSA	108.020000	-
DOCK_SOURCE_TPSA	108.020000	-
DOCK_SOURCE_TPSA	108.020000	-
DOCK_SOURCE_TPSA	108.020000	-
DOCK_STRAIN_DELTA	38.676564	-
DOCK_STRAIN_DELTA	35.860479	-
DOCK_STRAIN_DELTA	43.367466	-
DOCK_STRAIN_DELTA	24.727268	-
DOCK_STRAIN_DELTA	26.685541	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T05	-
DOCK_TARGET	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T17	-
DOCK_TARGET	T17	-
EXACT_MASS	284.11420110809	Da
FORMULA	C14H14N5O2+	-
HBA	4	-
HBD	2	-
LOGP	0.028899999999999648	-
MOL_WEIGHT	284.29900000000004	g/mol
QED_SCORE	0.7023198176534508	-
ROTATABLE_BONDS	4	-
TPSA	108.02	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
T06	T06	selection_import_t06	1 native pose available	1.698992111460874	-19.8442	14	0.67	-	Best pose
T05	T05	selection_import_t05	2 native pose available	2.0371256536657647	-25.8352	12	0.71	-	Best pose
T17	T17	selection_import_t17	2 native pose available	3.1041597969896917	-21.5608	6	0.50	-	Best 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
174	1.698992111460874	-1.12816	-19.8442	4	16	14	0.67	0.40	0.50	0.50	-	no	geometry warning; 10 clashes; 1 protein clash; high strain Δ 43.4	Open pose

T05 — T05 2 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
143	2.0371256536657647	-1.41238	-25.8352	9	15	12	0.71	0.43	0.33	0.60	-	no	geometry warning; 8 clashes; 2 protein clashes; 6 cofactor-context clashes; high strain Δ 38.7	Open pose
144	2.529318626153146	-1.39609	-25.4514	10	15	12	0.71	0.57	0.50	0.60	-	no	geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 35.9	Open pose

T17 — T17 2 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
215	3.1041597969896917	-1.10387	-21.5608	7	15	6	0.50	0.00	0.00	0.00	-	no	geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 24.7	Open pose
217	4.663318211015988	-1.08839	-21.6498	8	14	5	0.42	0.00	0.00	0.00	-	no	geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 26.7	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_1043

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