FAIRMol

TC488

ID 407

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: COc1ccc(C[N@@H+]2C[C@@](C)(c3cn(CCc4ccc(O)c(O)c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C30H35N4O4+ | MW: 515.6340000000004

LogP: 3.8902600000000027 | TPSA: 94.07000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: LXLMRGIORHCDRK-PMERELPUSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Ether Clear highlight

Bio motif

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

Functional group

Phenol ×2 Aryl ether ×2 Ether ×2

Ring system

Benzene ×3 Benzomorpholine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.709684-
DOCK_BASE_INTER_RANK-0.681890-
DOCK_BASE_INTER_RANK-0.853319-
DOCK_BASE_INTER_RANK-0.673140-
DOCK_BASE_INTER_RANK-0.744518-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.390409-
DOCK_FINAL_RANK4.246820-
DOCK_FINAL_RANK4.173266-
DOCK_FINAL_RANK6.255662-
DOCK_FINAL_RANK4.890558-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLU1361-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.646871-
DOCK_MAX_CLASH_OVERLAP0.612954-
DOCK_MAX_CLASH_OVERLAP0.612990-
DOCK_MAX_CLASH_OVERLAP0.612952-
DOCK_MAX_CLASH_OVERLAP0.613064-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.336537-
DOCK_PRE_RANK4.186449-
DOCK_PRE_RANK4.122097-
DOCK_PRE_RANK6.219762-
DOCK_PRE_RANK4.854276-
DOCK_PRIMARY_POSE_ID310-
DOCK_PRIMARY_POSE_ID7003-
DOCK_PRIMARY_POSE_ID7643-
DOCK_PRIMARY_POSE_ID9859-
DOCK_PRIMARY_POSE_ID13798-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR408;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:GLU136;A:HIS102;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCORE-28.352100-
DOCK_SCORE-22.486100-
DOCK_SCORE-30.738300-
DOCK_SCORE-23.466500-
DOCK_SCORE-23.737100-
DOCK_SCORE_INTER-26.968000-
DOCK_SCORE_INTER-25.911800-
DOCK_SCORE_INTER-32.426100-
DOCK_SCORE_INTER-25.579300-
DOCK_SCORE_INTER-28.291700-
DOCK_SCORE_INTER_KCAL-6.441199-
DOCK_SCORE_INTER_KCAL-6.188930-
DOCK_SCORE_INTER_KCAL-7.744844-
DOCK_SCORE_INTER_KCAL-6.109513-
DOCK_SCORE_INTER_KCAL-6.757359-
DOCK_SCORE_INTER_NORM-0.709684-
DOCK_SCORE_INTER_NORM-0.681890-
DOCK_SCORE_INTER_NORM-0.853319-
DOCK_SCORE_INTER_NORM-0.673140-
DOCK_SCORE_INTER_NORM-0.744518-
DOCK_SCORE_INTRA-1.384140-
DOCK_SCORE_INTRA3.425690-
DOCK_SCORE_INTRA1.687820-
DOCK_SCORE_INTRA2.112860-
DOCK_SCORE_INTRA4.065280-
DOCK_SCORE_INTRA_KCAL-0.330596-
DOCK_SCORE_INTRA_KCAL0.818212-
DOCK_SCORE_INTRA_KCAL0.403129-
DOCK_SCORE_INTRA_KCAL0.504648-
DOCK_SCORE_INTRA_KCAL0.970976-
DOCK_SCORE_INTRA_NORM-0.036425-
DOCK_SCORE_INTRA_NORM0.090150-
DOCK_SCORE_INTRA_NORM0.044416-
DOCK_SCORE_INTRA_NORM0.055602-
DOCK_SCORE_INTRA_NORM0.106981-
DOCK_SCORE_KCAL-6.771786-
DOCK_SCORE_KCAL-5.370715-
DOCK_SCORE_KCAL-7.341720-
DOCK_SCORE_KCAL-5.604880-
DOCK_SCORE_KCAL-5.669511-
DOCK_SCORE_NORM-0.746108-
DOCK_SCORE_NORM-0.591740-
DOCK_SCORE_NORM-0.808902-
DOCK_SCORE_NORM-0.617539-
DOCK_SCORE_NORM-0.624660-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.489316-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.012877-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_STRAIN_DELTA36.638494-
DOCK_STRAIN_DELTA39.632052-
DOCK_STRAIN_DELTA35.344447-
DOCK_STRAIN_DELTA27.235292-
DOCK_STRAIN_DELTA27.460222-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT21-
EXACT_MASS515.26528202009Da
FORMULAC30H35N4O4+-
HBA6-
HBD3-
LOGP3.8902600000000027-
MOL_WEIGHT515.6340000000004g/mol
QED_SCORE0.32352444495521604-
ROTATABLE_BONDS7-
TPSA94.07000000000001A^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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T01 T01 selection_import_t01 1
native pose available
 2.3904088894071625 -28.3521 18 0.86 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.173266471573988 -30.7383 16 1.00 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.246819873840868 -22.4861 14 0.78 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.890557958285736 -23.7371 12 0.86 - Best pose
T15 T15 selection_import_t15 1
native pose available
 6.255661701865094 -23.4665 10 0.77 - Best pose
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
310 2.3904088894071625 -0.709684 -28.3521 6 20 18 0.86 0.20 0.20 0.20 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 36.6 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
191 4.173266471573988 -0.853319 -30.7383 12 20 16 1.00 0.42 0.50 0.60 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 35.3 Open pose
T11 — T11 1 poses · report selection_import_t11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
229 4.246819873840868 -0.68189 -22.4861 7 14 14 0.78 0.40 0.60 1.00 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 39.6 Open pose
T21 — T21 1 poses · report selection_import_t21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
240 4.890557958285736 -0.744518 -23.7371 10 16 12 0.86 0.33 0.44 0.50 - no geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 27.5 Open pose
T15 — T15 1 poses · report selection_import_t15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
373 6.255661701865094 -0.67314 -23.4665 10 15 10 0.77 - - - - no geometry warning; 19 clashes; 3 protein clashes; moderate strain Δ 27.2 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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