Compound detail

SMILES: CC(C)(C)c1ccc(OCc2ccc(/C(O)=N/N=C\c3ccc(O)c(O)c3)cc2)cc1

Formula: C25H26N2O4 | MW: 418.49300000000017

LogP: 5.313000000000005 | TPSA: 94.64000000000001

HBA/HBD: 5/3 | RotB: 6

InChIKey: WZNZICJJWYAHRZ-YSMPRRRNSA-N

Recognized patterns

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

Highlighted: 1 pattern Phenol Clear highlight

Bio motif

Catechol H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Phenol ×2 Aryl ether Imine ×2 Ether

Ring system

Benzene ×3

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.915265	-
DOCK_BASE_INTER_RANK	-0.832243	-
DOCK_BASE_INTER_RANK	-0.750781	-
DOCK_BASE_INTER_RANK	-0.651672	-
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	14.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	9.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	20	-
DOCK_FINAL_RANK	4.041344	-
DOCK_FINAL_RANK	2.464544	-
DOCK_FINAL_RANK	3.113785	-
DOCK_FINAL_RANK	3.287741	-
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:ALA90	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ARG92	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN245	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP71	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS90	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET393	1	-
DOCK_IFP::A:MET471	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:PRO93	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET79	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	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	0.618319	-
DOCK_MAX_CLASH_OVERLAP	0.621286	-
DOCK_MAX_CLASH_OVERLAP	0.621282	-
DOCK_MAX_CLASH_OVERLAP	0.621332	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	3.987619	-
DOCK_PRE_RANK	2.436582	-
DOCK_PRE_RANK	3.095798	-
DOCK_PRE_RANK	3.257058	-
DOCK_PRIMARY_POSE_ID	1808	-
DOCK_PRIMARY_POSE_ID	5848	-
DOCK_PRIMARY_POSE_ID	10666	-
DOCK_PRIMARY_POSE_ID	13312	-
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_t03	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG92;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:VAL30;A:VAL31;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:PRO50;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA90;A:ARG74;A:ASN245;A:ASN91;A:ASP71;A:GLY214;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210	-
DOCK_RESIDUE_CONTACTS	A:GLU466;A:GLU467;A:HIS461;A:MET393;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470	-
DOCK_SCAFFOLD	C(=NN=Cc1ccc(COc2ccccc2)cc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1	-
DOCK_SCORE	-21.820000	-
DOCK_SCORE	-25.554200	-
DOCK_SCORE	-24.198800	-
DOCK_SCORE	-19.417000	-
DOCK_SCORE_INTER	-28.373200	-
DOCK_SCORE_INTER	-25.799500	-
DOCK_SCORE_INTER	-23.274200	-
DOCK_SCORE_INTER	-20.201800	-
DOCK_SCORE_INTER_KCAL	-6.776825	-
DOCK_SCORE_INTER_KCAL	-6.162107	-
DOCK_SCORE_INTER_KCAL	-5.558950	-
DOCK_SCORE_INTER_KCAL	-4.825119	-
DOCK_SCORE_INTER_NORM	-0.915265	-
DOCK_SCORE_INTER_NORM	-0.832243	-
DOCK_SCORE_INTER_NORM	-0.750781	-
DOCK_SCORE_INTER_NORM	-0.651672	-
DOCK_SCORE_INTRA	6.553200	-
DOCK_SCORE_INTRA	0.245302	-
DOCK_SCORE_INTRA	-0.924607	-
DOCK_SCORE_INTRA	0.784826	-
DOCK_SCORE_INTRA_KCAL	1.565206	-
DOCK_SCORE_INTRA_KCAL	0.058589	-
DOCK_SCORE_INTRA_KCAL	-0.220839	-
DOCK_SCORE_INTRA_KCAL	0.187453	-
DOCK_SCORE_INTRA_NORM	0.211394	-
DOCK_SCORE_INTRA_NORM	0.007913	-
DOCK_SCORE_INTRA_NORM	-0.029826	-
DOCK_SCORE_INTRA_NORM	0.025317	-
DOCK_SCORE_KCAL	-5.211620	-
DOCK_SCORE_KCAL	-6.103518	-
DOCK_SCORE_KCAL	-5.779787	-
DOCK_SCORE_KCAL	-4.637673	-
DOCK_SCORE_NORM	-0.703872	-
DOCK_SCORE_NORM	-0.824330	-
DOCK_SCORE_NORM	-0.780607	-
DOCK_SCORE_NORM	-0.626355	-
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	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C25H26N2O4	-
DOCK_SOURCE_FORMULA	C25H26N2O4	-
DOCK_SOURCE_FORMULA	C25H26N2O4	-
DOCK_SOURCE_FORMULA	C25H26N2O4	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
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_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_LOGP	5.313000	-
DOCK_SOURCE_LOGP	4.738200	-
DOCK_SOURCE_LOGP	4.738200	-
DOCK_SOURCE_LOGP	4.738200	-
DOCK_SOURCE_MW	418.493000	-
DOCK_SOURCE_MW	418.493000	-
DOCK_SOURCE_MW	418.493000	-
DOCK_SOURCE_MW	418.493000	-
DOCK_SOURCE_NAME	Z44825913	-
DOCK_SOURCE_NAME	Z44825913	-
DOCK_SOURCE_NAME	Z44825913	-
DOCK_SOURCE_NAME	Z44825913	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	94.640000	-
DOCK_SOURCE_TPSA	91.150000	-
DOCK_SOURCE_TPSA	91.150000	-
DOCK_SOURCE_TPSA	91.150000	-
DOCK_STRAIN_DELTA	36.569019	-
DOCK_STRAIN_DELTA	22.164653	-
DOCK_STRAIN_DELTA	14.077021	-
DOCK_STRAIN_DELTA	23.999065	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T03	-
DOCK_TARGET	T09	-
DOCK_TARGET	T16	-
DOCK_TARGET	T20	-
EXACT_MASS	418.189257312	Da
FORMULA	C25H26N2O4	-
HBA	5	-
HBD	3	-
LOGP	5.313000000000005	-
MOL_WEIGHT	418.49300000000017	g/mol
QED_SCORE	0.21870093861747425	-
ROTATABLE_BONDS	6	-
TPSA	94.64000000000001	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
T09	T09	selection_import_t09	1 native pose available	2.464543638781119	-25.5542	13	0.62	-	Best pose
T16	T16	selection_import_t16	1 native pose available	3.1137853170438277	-24.1988	6	0.50	-	Best pose
T20	T20	selection_import_t20	1 native pose available	3.2877411520065865	-19.417	4	0.50	-	Best pose
T03	T03	selection_import_t03	1 native pose available	4.0413442146778324	-21.82	14	0.70	-	Best pose

T09 — T09 1 poses · report selection_import_t09

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
430	2.464543638781119	-0.832243	-25.5542	1	18	13	0.62	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 22.2	Open pose

T16 — T16 1 poses · report selection_import_t16

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
501	3.1137853170438277	-0.750781	-24.1988	7	14	6	0.50	-	-	-	-	no	geometry warning; 15 clashes; 1 protein clash	Open pose

T20 — T20 1 poses · report selection_import_t20

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
433	3.2877411520065865	-0.651672	-19.417	8	9	4	0.50	0.50	1.00	1.00	-	no	geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 24.0	Open pose

T03 — T03 1 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
453	4.0413442146778324	-0.915265	-21.82	9	18	14	0.70	0.14	0.20	0.20	-	no	geometry warning; 14 clashes; 2 protein clashes; high strain Δ 36.6	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

Z44825913

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