FAIRMol

TC489

ID 1485

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: COc1ccc(C[N@H+]2C[C@@](C)(c3cn(CCc4cc(O)cc(O)c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C30H35N4O4+ | MW: 515.6340000000004

LogP: 3.890260000000003 | TPSA: 94.07000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: YGGOUNMPGBOBOU-PMERELPUSA-O

Recognized patterns

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

Bio motif

Resorcinol 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
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.826836-
DOCK_BASE_INTER_RANK-0.666517-
DOCK_BASE_INTER_RANK-0.461701-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK5.596040-
DOCK_FINAL_RANK4.644118-
DOCK_FINAL_RANK8.489736-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU751-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER761-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613012-
DOCK_MAX_CLASH_OVERLAP0.614729-
DOCK_MAX_CLASH_OVERLAP0.612908-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.578562-
DOCK_PRE_RANK3.516013-
DOCK_PRE_RANK6.275627-
DOCK_PRIMARY_POSE_ID11113-
DOCK_PRIMARY_POSE_ID23714-
DOCK_PRIMARY_POSE_ID37534-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ASN106;A:HIS105;A:MET101;A:TYR97;B:ARG116;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_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASN208;A:GLU75;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER76;A:VAL88-
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-29.394500-
DOCK_SCORE-24.398500-
DOCK_SCORE-17.637800-
DOCK_SCORE_INTER-31.419800-
DOCK_SCORE_INTER-25.327700-
DOCK_SCORE_INTER-17.544600-
DOCK_SCORE_INTER_KCAL-7.504494-
DOCK_SCORE_INTER_KCAL-6.049420-
DOCK_SCORE_INTER_KCAL-4.190458-
DOCK_SCORE_INTER_NORM-0.826836-
DOCK_SCORE_INTER_NORM-0.666517-
DOCK_SCORE_INTER_NORM-0.461701-
DOCK_SCORE_INTRA2.025260-
DOCK_SCORE_INTRA0.929183-
DOCK_SCORE_INTRA-0.093108-
DOCK_SCORE_INTRA_KCAL0.483725-
DOCK_SCORE_INTRA_KCAL0.221932-
DOCK_SCORE_INTRA_KCAL-0.022238-
DOCK_SCORE_INTRA_NORM0.053296-
DOCK_SCORE_INTRA_NORM0.024452-
DOCK_SCORE_INTRA_NORM-0.002450-
DOCK_SCORE_KCAL-7.020759-
DOCK_SCORE_KCAL-5.827484-
DOCK_SCORE_KCAL-4.212718-
DOCK_SCORE_NORM-0.773539-
DOCK_SCORE_NORM-0.642065-
DOCK_SCORE_NORM-0.464151-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
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_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_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_NAMETC489-
DOCK_SOURCE_NAMETC489-
DOCK_SOURCE_NAMETC489-
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_STRAIN_DELTA28.957959-
DOCK_STRAIN_DELTA30.801751-
DOCK_STRAIN_DELTA48.901826-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT12-
DOCK_TARGETT16-
EXACT_MASS515.26528202009Da
FORMULAC30H35N4O4+-
HBA6-
HBD3-
LOGP3.890260000000003-
MOL_WEIGHT515.6340000000004g/mol
QED_SCORE0.3458451674425681-
ROTATABLE_BONDS7-
TPSA94.07000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T12 T12 dockmulti_91311c650f2e_T12 6
native pose available
 4.644117979520563 -24.3985 14 0.88 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 6
native pose available
 5.5960397256022825 -29.3945 11 0.58 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 8.489736162627274 -17.6378 10 0.83 - Best pose
T12 — T12 6 poses · report dockmulti_91311c650f2e_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
771 4.644117979520563 -0.666517 -24.3985 6 18 14 0.88 0.25 0.30 0.40 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 30.8 Open pose
774 7.786125055693096 -0.560383 -21.0673 8 19 14 0.88 0.42 0.50 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 41.2 Open pose
770 9.37291964270213 -0.697132 -26.8031 9 18 12 0.75 0.67 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 25.3 Open pose
769 10.172569018575738 -0.714249 -25.0458 8 14 11 0.69 0.25 0.30 0.30 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 32.4 Open pose
772 10.643832610050188 -0.692123 -21.3102 13 14 13 0.81 0.83 0.80 0.80 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 40.0 Open pose
773 58.97483605307002 -0.704735 -22.6967 10 20 16 1.00 0.25 0.30 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
T07 — T07 6 poses · report dockmulti_91311c650f2e_T07
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
675 5.5960397256022825 -0.826836 -29.3945 8 14 11 0.58 0.67 0.60 0.60 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 29.0 Open pose
673 5.6720975554887 -0.612799 -20.4372 7 14 13 0.68 0.50 0.60 0.60 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 31.0 Open pose
674 7.177700223651967 -0.759922 -28.5867 6 17 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 22.8 Open pose
676 7.359967638348834 -0.86137 -32.3022 6 16 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 19.1 Open pose
672 9.104944248209165 -0.920315 -32.7614 6 16 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 38.9 Open pose
677 57.11685098221617 -0.78235 -26.6281 8 15 11 0.58 0.67 0.60 0.60 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
T16 — T16 4 poses · report dockmulti_91311c650f2e_T16
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
2893 8.489736162627274 -0.461701 -17.6378 3 18 10 0.83 - - - - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 48.9 Open pose
2895 7.1790071623859175 -0.517594 -21.0245 4 14 11 0.92 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.7 Open pose
2892 9.505919508226206 -0.698653 -25.0597 7 15 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.7 Open pose
2894 59.63775414616263 -0.535682 -21.3684 3 11 5 0.42 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

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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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⚗ AI Structural Analysis

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