Compound detail

SMILES: COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3[C@H]2c2cccc(O)c2)cc1OC

Formula: C27H25N3O5 | MW: 471.5130000000003

LogP: 4.293000000000003 | TPSA: 107.91000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: BNFLLENUFLBETF-AREMUKBSSA-N

Recognized patterns

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

Bio motif

Catechol N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Phenol ×2 Tertiary amine Lactam Aryl ether ×2 Ether ×2

Ring system

Benzene ×3 Pyrazole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.800498	-
DOCK_BASE_INTER_RANK	-0.710536	-
DOCK_BASE_INTER_RANK	-0.613323	-
DOCK_BASE_INTER_RANK	-0.437553	-
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	11.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	4.676661	-
DOCK_FINAL_RANK	4.863470	-
DOCK_FINAL_RANK	4.916841	-
DOCK_FINAL_RANK	6.014168	-
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:ALA67	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ASN327	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:CYS328	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY393	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET393	1	-
DOCK_IFP::A:MET471	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE170	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR117	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR98	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL392	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	0.618780	-
DOCK_MAX_CLASH_OVERLAP	0.617844	-
DOCK_MAX_CLASH_OVERLAP	0.618759	-
DOCK_MAX_CLASH_OVERLAP	0.618834	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	6	-
DOCK_PRE_RANK	3.803082	-
DOCK_PRE_RANK	3.775563	-
DOCK_PRE_RANK	4.252116	-
DOCK_PRE_RANK	4.824604	-
DOCK_PRIMARY_POSE_ID	14152	-
DOCK_PRIMARY_POSE_ID	26832	-
DOCK_PRIMARY_POSE_ID	43924	-
DOCK_PRIMARY_POSE_ID	48838	-
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	dockmulti_91311c650f2e_T08	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T13	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG277;A:ASN327;A:ASP332;A:CYS328;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:SER200;A:TYR331;A:TYR389;A:VAL392	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:GLU18;A:GLY112;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:TRP21;A:TYR110	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397	-
DOCK_SCAFFOLD	O=C1c2[nH]nc(-c3ccccc3)c2C(c2ccccc2)N1CCc1ccccc1	-
DOCK_SCAFFOLD	O=C1c2n[nH]c(-c3ccccc3)c2C(c2ccccc2)N1CCc1ccccc1	-
DOCK_SCAFFOLD	O=C1c2n[nH]c(-c3ccccc3)c2C(c2ccccc2)N1CCc1ccccc1	-
DOCK_SCAFFOLD	O=C1c2n[nH]c(-c3ccccc3)c2C(c2ccccc2)N1CCc1ccccc1	-
DOCK_SCORE	-22.856400	-
DOCK_SCORE	-19.580500	-
DOCK_SCORE	-21.941400	-
DOCK_SCORE	-13.550700	-
DOCK_SCORE_INTER	-28.017400	-
DOCK_SCORE_INTER	-24.868800	-
DOCK_SCORE_INTER	-21.466300	-
DOCK_SCORE_INTER	-15.314300	-
DOCK_SCORE_INTER_KCAL	-6.691844	-
DOCK_SCORE_INTER_KCAL	-5.939813	-
DOCK_SCORE_INTER_KCAL	-5.127140	-
DOCK_SCORE_INTER_KCAL	-3.657759	-
DOCK_SCORE_INTER_NORM	-0.800498	-
DOCK_SCORE_INTER_NORM	-0.710536	-
DOCK_SCORE_INTER_NORM	-0.613323	-
DOCK_SCORE_INTER_NORM	-0.437553	-
DOCK_SCORE_INTRA	5.159540	-
DOCK_SCORE_INTRA	5.288240	-
DOCK_SCORE_INTRA	-0.475078	-
DOCK_SCORE_INTRA	1.763680	-
DOCK_SCORE_INTRA_KCAL	1.232335	-
DOCK_SCORE_INTRA_KCAL	1.263075	-
DOCK_SCORE_INTRA_KCAL	-0.113470	-
DOCK_SCORE_INTRA_KCAL	0.421248	-
DOCK_SCORE_INTRA_NORM	0.147415	-
DOCK_SCORE_INTRA_NORM	0.151093	-
DOCK_SCORE_INTRA_NORM	-0.013574	-
DOCK_SCORE_INTRA_NORM	0.050391	-
DOCK_SCORE_KCAL	-5.459160	-
DOCK_SCORE_KCAL	-4.676724	-
DOCK_SCORE_KCAL	-5.240616	-
DOCK_SCORE_KCAL	-3.236530	-
DOCK_SCORE_NORM	-0.653041	-
DOCK_SCORE_NORM	-0.559443	-
DOCK_SCORE_NORM	-0.626897	-
DOCK_SCORE_NORM	-0.387162	-
DOCK_SCORE_RESTR	0.001442	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000041	-
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	results_T08_top1000.sdf	-
DOCK_SOURCE_FILE	results_T13_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C27H25N3O5	-
DOCK_SOURCE_FORMULA	C27H25N3O5	-
DOCK_SOURCE_FORMULA	C27H25N3O5	-
DOCK_SOURCE_FORMULA	C27H25N3O5	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	35.000000	-
DOCK_SOURCE_HEAVY_ATOMS	35.000000	-
DOCK_SOURCE_HEAVY_ATOMS	35.000000	-
DOCK_SOURCE_HEAVY_ATOMS	35.000000	-
DOCK_SOURCE_LOGP	4.293000	-
DOCK_SOURCE_LOGP	4.293000	-
DOCK_SOURCE_LOGP	4.293000	-
DOCK_SOURCE_LOGP	4.293000	-
DOCK_SOURCE_MW	471.513000	-
DOCK_SOURCE_MW	471.513000	-
DOCK_SOURCE_MW	471.513000	-
DOCK_SOURCE_MW	471.513000	-
DOCK_SOURCE_NAME	Z57907181	-
DOCK_SOURCE_NAME	Z57907181	-
DOCK_SOURCE_NAME	Z57907181	-
DOCK_SOURCE_NAME	Z57907181	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	107.910000	-
DOCK_SOURCE_TPSA	107.910000	-
DOCK_SOURCE_TPSA	107.910000	-
DOCK_SOURCE_TPSA	107.910000	-
DOCK_STRAIN_DELTA	26.559651	-
DOCK_STRAIN_DELTA	30.131783	-
DOCK_STRAIN_DELTA	23.078742	-
DOCK_STRAIN_DELTA	31.826064	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T08	-
DOCK_TARGET	T13	-
DOCK_TARGET	T18	-
DOCK_TARGET	T20	-
EXACT_MASS	471.17942089999997	Da
FORMULA	C27H25N3O5	-
HBA	6	-
HBD	3	-
LOGP	4.293000000000003	-
MOL_WEIGHT	471.5130000000003	g/mol
QED_SCORE	0.37111539497506674	-
ROTATABLE_BONDS	7	-
TPSA	107.91000000000001	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

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	dockmulti_91311c650f2e_T08	8 native pose available	4.67666138086561	-22.8564	10	0.53	-	Best pose
T13	T13	dockmulti_91311c650f2e_T13	6 native pose available	4.8634702985950184	-19.5805	12	0.63	-	Best pose
T18	T18	dockmulti_91311c650f2e_T18	6 native pose available	4.916841023503335	-21.9414	10	0.77	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	6 native pose available	6.014167817838366	-13.5507	7	0.88	-	Best pose

T08 — T08 8 poses · report dockmulti_91311c650f2e_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
1299	4.67666138086561	-0.800498	-22.8564	4	13	10	0.53	0.17	0.40	0.40	-	no	geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 26.6	Open pose
1302	7.509224060007598	-0.955819	-24.3858	6	17	13	0.68	0.33	0.40	0.60	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 44.2	Open pose
1304	7.997267095980302	-0.883007	-24.3786	6	18	13	0.68	0.33	0.40	0.60	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 37.1	Open pose
1298	8.29306536925217	-0.864988	-20.0465	5	17	13	0.68	0.33	0.40	0.40	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 41.3	Open pose
1297	8.4343591372871	-0.746478	-22.8458	5	14	11	0.58	0.17	0.20	0.40	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 24.5	Open pose
1300	13.222307394321126	-0.907521	-29.2878	8	17	13	0.68	0.33	0.60	0.80	-	yes	excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 36.4	Open pose
1303	13.33420476304861	-0.76258	-20.501	7	16	14	0.74	0.17	0.60	0.60	-	yes	excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 37.8	Open pose
1301	14.805388367185293	-0.802401	-20.3129	7	16	14	0.74	0.17	0.60	0.60	-	yes	excluded; geometry warning; 14 clashes; 5 protein clashes; high strain Δ 40.3	Open pose

T13 — T13 6 poses · report dockmulti_91311c650f2e_T13

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
1383	4.8634702985950184	-0.710536	-19.5805	7	19	12	0.63	0.44	0.43	0.43	-	no	geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 30.1	Open pose
1385	4.897123544374696	-0.711011	-19.3654	7	18	12	0.63	0.44	0.43	0.43	-	no	geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 37.0	Open pose
1387	8.06576320543421	-0.61579	-18.9134	9	18	15	0.79	0.44	0.43	0.43	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 29.9	Open pose
1388	8.350302464770216	-0.680049	-24.7454	11	17	15	0.79	0.44	0.43	0.43	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 21.1	Open pose
1384	10.987916074415484	-0.719643	-25.915	9	17	15	0.79	0.33	0.29	0.29	-	yes	excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 22.2	Open pose
1386	11.344449559314778	-0.705221	-26.3153	9	16	15	0.79	0.33	0.29	0.29	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 27.1	Open pose

T18 — T18 6 poses · report dockmulti_91311c650f2e_T18

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
1837	4.916841023503335	-0.613323	-21.9414	7	12	10	0.77	-	-	-	-	no	geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 23.1	Open pose
1836	6.45394666125905	-0.550271	-16.7366	4	11	6	0.46	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.8	Open pose
1835	6.787346339305998	-0.500954	-13.4974	4	8	8	0.62	-	-	-	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.6	Open pose
1833	7.1564826313641445	-0.521505	-14.4645	5	11	8	0.62	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.1	Open pose
1838	7.2365799038806955	-0.497374	-18.02	6	10	8	0.62	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 39.1	Open pose
1834	7.732410263948414	-0.471613	-14.2802	4	12	7	0.54	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 29.1	Open pose

T20 — T20 6 poses · report dockmulti_91311c650f2e_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
1873	6.014167817838366	-0.437553	-13.5507	4	10	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 31.8	Open pose
1872	7.142668701095011	-0.429101	-13.6955	5	11	8	1.00	0.50	1.00	1.00	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 33.8	Open pose
1871	7.261612866237191	-0.437793	-10.8721	5	10	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 28.7	Open pose
1870	7.361473628938555	-0.570175	-19.8317	8	14	7	0.88	0.50	1.00	1.00	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 28.2	Open pose
1874	8.37315139556177	-0.478477	-15.0134	7	8	6	0.75	1.00	1.00	1.00	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 34.1	Open pose
1869	8.833036889510451	-0.531912	-15.9374	7	13	8	1.00	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 41.6	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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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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⚗ AI Structural Analysis

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Edit compound

Z57907181

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis