Compound detail

SMILES: CCOC(=O)C(/C=N\Nc1ccc2nncn2n1)=N/Nc1ccc2nncn2n1

Formula: C15H14N12O2 | MW: 394.35900000000015

LogP: -0.009100000000000774 | TPSA: 161.24

HBA/HBD: 12/2 | RotB: 7

InChIKey: ODSLYCJKIDYEJG-IDMPKANCSA-N

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 ×10 H-bond acceptor O ×2 H-bond donor ×2 Ionizable base ×2 Metal chelator

Functional group

Carbonyl Ester Imine ×2 Ether

Ring system

Pyridazine ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.906886	-
DOCK_BASE_INTER_RANK	-1.089920	-
DOCK_BASE_INTER_RANK	-0.925510	-
DOCK_BASE_INTER_RANK	-1.218180	-
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	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	2.210069	-
DOCK_FINAL_RANK	3.365258	-
DOCK_FINAL_RANK	5.039694	-
DOCK_FINAL_RANK	5.207030	-
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:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP232	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL164	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ASP327	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_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	0.725170	-
DOCK_MAX_CLASH_OVERLAP	0.705963	-
DOCK_MAX_CLASH_OVERLAP	0.722560	-
DOCK_MAX_CLASH_OVERLAP	0.680909	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	2.110267	-
DOCK_PRE_RANK	3.258272	-
DOCK_PRE_RANK	4.950813	-
DOCK_PRE_RANK	5.086407	-
DOCK_PRIMARY_POSE_ID	2206	-
DOCK_PRIMARY_POSE_ID	4253	-
DOCK_PRIMARY_POSE_ID	7598	-
DOCK_PRIMARY_POSE_ID	12426	-
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_t04	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_RESIDUE_CONTACTS	A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	C:ALA365;C:ASP327;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	-
DOCK_SCAFFOLD	C(C=NNc1ccc2nncn2n1)=NNc1ccc2nncn2n1	-
DOCK_SCAFFOLD	C(C=NNc1ccc2nncn2n1)=NNc1ccc2nncn2n1	-
DOCK_SCAFFOLD	C(C=NNc1ccc2nncn2n1)=NNc1ccc2nncn2n1	-
DOCK_SCAFFOLD	C(C=NNc1ccc2nncn2n1)=NNc1ccc2nncn2n1	-
DOCK_SCORE	-22.615000	-
DOCK_SCORE	-27.673000	-
DOCK_SCORE	-29.810900	-
DOCK_SCORE	-35.709900	-
DOCK_SCORE_INTER	-26.299700	-
DOCK_SCORE_INTER	-31.607600	-
DOCK_SCORE_INTER	-26.839800	-
DOCK_SCORE_INTER	-35.327100	-
DOCK_SCORE_INTER_KCAL	-6.281578	-
DOCK_SCORE_INTER_KCAL	-7.549349	-
DOCK_SCORE_INTER_KCAL	-6.410579	-
DOCK_SCORE_INTER_KCAL	-8.437737	-
DOCK_SCORE_INTER_NORM	-0.906886	-
DOCK_SCORE_INTER_NORM	-1.089920	-
DOCK_SCORE_INTER_NORM	-0.925510	-
DOCK_SCORE_INTER_NORM	-1.218180	-
DOCK_SCORE_INTRA	3.684690	-
DOCK_SCORE_INTRA	3.934570	-
DOCK_SCORE_INTRA	-2.971110	-
DOCK_SCORE_INTRA	-0.382826	-
DOCK_SCORE_INTRA_KCAL	0.880073	-
DOCK_SCORE_INTRA_KCAL	0.939756	-
DOCK_SCORE_INTRA_KCAL	-0.709638	-
DOCK_SCORE_INTRA_KCAL	-0.091436	-
DOCK_SCORE_INTRA_NORM	0.127058	-
DOCK_SCORE_INTRA_NORM	0.135675	-
DOCK_SCORE_INTRA_NORM	-0.102452	-
DOCK_SCORE_INTRA_NORM	-0.013201	-
DOCK_SCORE_KCAL	-5.401502	-
DOCK_SCORE_KCAL	-6.609585	-
DOCK_SCORE_KCAL	-7.120214	-
DOCK_SCORE_KCAL	-8.529167	-
DOCK_SCORE_NORM	-0.779828	-
DOCK_SCORE_NORM	-0.954243	-
DOCK_SCORE_NORM	-1.027960	-
DOCK_SCORE_NORM	-1.231380	-
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	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_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	C15H14N12O2	-
DOCK_SOURCE_FORMULA	C15H14N12O2	-
DOCK_SOURCE_FORMULA	C15H14N12O2	-
DOCK_SOURCE_FORMULA	C15H14N12O2	-
DOCK_SOURCE_HBA	12.000000	-
DOCK_SOURCE_HBA	12.000000	-
DOCK_SOURCE_HBA	12.000000	-
DOCK_SOURCE_HBA	12.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	-0.009100	-
DOCK_SOURCE_LOGP	-0.009100	-
DOCK_SOURCE_LOGP	-0.009100	-
DOCK_SOURCE_LOGP	-0.009100	-
DOCK_SOURCE_MW	394.359000	-
DOCK_SOURCE_MW	394.359000	-
DOCK_SOURCE_MW	394.359000	-
DOCK_SOURCE_MW	394.359000	-
DOCK_SOURCE_NAME	ulfkktlib_2441	-
DOCK_SOURCE_NAME	ulfkktlib_2441	-
DOCK_SOURCE_NAME	ulfkktlib_2441	-
DOCK_SOURCE_NAME	ulfkktlib_2441	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	161.240000	-
DOCK_SOURCE_TPSA	161.240000	-
DOCK_SOURCE_TPSA	161.240000	-
DOCK_SOURCE_TPSA	161.240000	-
DOCK_STRAIN_DELTA	55.725652	-
DOCK_STRAIN_DELTA	58.445049	-
DOCK_STRAIN_DELTA	51.502019	-
DOCK_STRAIN_DELTA	63.514510	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T04	-
DOCK_TARGET	T07	-
DOCK_TARGET	T12	-
DOCK_TARGET	T19	-
EXACT_MASS	394.1362676880001	Da
FORMULA	C15H14N12O2	-
HBA	12	-
HBD	2	-
LOGP	-0.009100000000000774	-
MOL_WEIGHT	394.35900000000015	g/mol
QED_SCORE	0.24762551417304526	-
ROTATABLE_BONDS	7	-
TPSA	161.24	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
T04	T04	selection_import_t04	1 native pose available	2.210069364865514	-22.615	10	0.53	-	Best pose
T07	T07	selection_import_t07	1 native pose available	3.3652577851978607	-27.673	11	0.58	-	Best pose
T12	T12	selection_import_t12	1 native pose available	5.039693898187579	-29.8109	13	0.81	-	Best pose
T19	T19	selection_import_t19	1 native pose available	5.2070300796134505	-35.7099	7	0.26	-	Best pose

T04 — T04 1 poses · report selection_import_t04

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
173	2.210069364865514	-0.906886	-22.615	1	11	10	0.53	0.17	0.20	0.20	-	no	geometry warning; 10 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 55.7	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
190	3.3652577851978607	-1.08992	-27.673	7	15	11	0.58	0.17	0.20	0.40	-	no	geometry warning; 10 clashes; 2 protein clashes; 3 cofactor-context clashes; high strain Δ 58.4	Open 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
146	5.039693898187579	-0.92551	-29.8109	14	13	13	0.81	0.50	0.60	0.60	-	no	geometry warning; 10 clashes; 3 protein clashes; high strain Δ 51.5	Open pose

T19 — T19 1 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
225	5.2070300796134505	-1.21818	-35.7099	12	18	7	0.26	0.00	0.00	0.00	-	no	geometry warning; 12 clashes; 3 protein clashes; 1 cofactor-context clash; high strain Δ 63.5	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_2441

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