FAIRMol

TC483

ID 2248

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: COc1ccc(C[N@@H+]2C[C@@](C)(COCc3cn(CCc4ccc(O)c(O)c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C32H39N4O5+ | MW: 559.6870000000004

LogP: 3.950360000000003 | TPSA: 103.30000000000001

HBA/HBD: 7/3 | RotB: 10

InChIKey: MBXJYXVYYKDSFG-YTTGMZPUSA-O

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×2 Aryl ether ×2 Ether ×3

Ring system

Benzene ×3 Benzomorpholine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.422153-
DOCK_BASE_INTER_RANK-0.564835-
DOCK_BASE_INTER_RANK-0.468333-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK6.880064-
DOCK_FINAL_RANK6.427686-
DOCK_FINAL_RANK5.811242-
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:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.616774-
DOCK_MAX_CLASH_OVERLAP0.616737-
DOCK_MAX_CLASH_OVERLAP0.616748-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.992821-
DOCK_PRE_RANK4.367014-
DOCK_PRE_RANK4.085798-
DOCK_PRIMARY_POSE_ID21440-
DOCK_PRIMARY_POSE_ID23699-
DOCK_PRIMARY_POSE_ID33596-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:TYR210;B:VAL88-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCORE-17.130100-
DOCK_SCORE-19.427400-
DOCK_SCORE-16.714300-
DOCK_SCORE_INTER-17.308300-
DOCK_SCORE_INTER-23.158200-
DOCK_SCORE_INTER-19.201700-
DOCK_SCORE_INTER_KCAL-4.134018-
DOCK_SCORE_INTER_KCAL-5.531243-
DOCK_SCORE_INTER_KCAL-4.586249-
DOCK_SCORE_INTER_NORM-0.422153-
DOCK_SCORE_INTER_NORM-0.564835-
DOCK_SCORE_INTER_NORM-0.468333-
DOCK_SCORE_INTRA0.178152-
DOCK_SCORE_INTRA3.730870-
DOCK_SCORE_INTRA2.487360-
DOCK_SCORE_INTRA_KCAL0.042551-
DOCK_SCORE_INTRA_KCAL0.891103-
DOCK_SCORE_INTRA_KCAL0.594096-
DOCK_SCORE_INTRA_NORM0.004345-
DOCK_SCORE_INTRA_NORM0.090997-
DOCK_SCORE_INTRA_NORM0.060667-
DOCK_SCORE_KCAL-4.091456-
DOCK_SCORE_KCAL-4.640157-
DOCK_SCORE_KCAL-3.992144-
DOCK_SCORE_NORM-0.417808-
DOCK_SCORE_NORM-0.473839-
DOCK_SCORE_NORM-0.407666-
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_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC32H39N4O5+-
DOCK_SOURCE_FORMULAC32H39N4O5+-
DOCK_SOURCE_FORMULAC32H39N4O5+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_LOGP3.950360-
DOCK_SOURCE_LOGP3.950360-
DOCK_SOURCE_LOGP3.950360-
DOCK_SOURCE_MW559.687000-
DOCK_SOURCE_MW559.687000-
DOCK_SOURCE_MW559.687000-
DOCK_SOURCE_NAMETC483-
DOCK_SOURCE_NAMETC483-
DOCK_SOURCE_NAMETC483-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA103.300000-
DOCK_SOURCE_TPSA103.300000-
DOCK_SOURCE_TPSA103.300000-
DOCK_STRAIN_DELTA43.454052-
DOCK_STRAIN_DELTA46.344545-
DOCK_STRAIN_DELTA40.757394-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT15-
EXACT_MASS559.2914967680899Da
FORMULAC32H39N4O5+-
HBA7-
HBD3-
LOGP3.950360000000003-
MOL_WEIGHT559.6870000000004g/mol
QED_SCORE0.25295649771400636-
ROTATABLE_BONDS10-
TPSA103.30000000000001A^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
T15 T15 dockmulti_91311c650f2e_T15 4
native pose available
 5.811242110503647 -16.7143 10 0.77 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 6
native pose available
 6.427686269742617 -19.4274 14 0.88 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 6.880063899600761 -17.1301 11 0.61 - Best pose
T15 — T15 4 poses · report dockmulti_91311c650f2e_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
2754 5.811242110503647 -0.468333 -16.7143 5 18 10 0.77 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 40.8 Open pose
2756 7.631083878334324 -0.432147 -16.7555 4 20 12 0.92 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 53.7 Open pose
2755 10.019094220594337 -0.530376 -14.1725 7 15 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 41.3 Open pose
2753 58.41324484901387 -0.564159 -21.9418 5 18 13 1.00 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open 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
756 6.427686269742617 -0.564835 -19.4274 7 18 14 0.88 0.25 0.30 0.30 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 46.3 Open pose
757 9.618961109806627 -0.624511 -19.2052 9 18 15 0.94 0.17 0.30 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 53.7 Open pose
753 10.607138989672864 -0.741775 -24.2765 10 17 13 0.81 0.25 0.30 0.40 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 31.1 Open pose
755 11.835464205353729 -0.596505 -18.9696 13 18 15 0.94 0.75 0.70 0.70 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 56.1 Open pose
754 13.714434534722152 -0.658909 -17.3459 12 17 13 0.81 0.25 0.30 0.50 - yes excluded; geometry warning; 19 clashes; 4 protein clashes; high strain Δ 44.3 Open pose
758 62.40005289923606 -0.603857 -18.3873 12 19 16 1.00 0.50 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose
T11 — T11 4 poses · report dockmulti_91311c650f2e_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
924 6.880063899600761 -0.422153 -17.1301 4 14 11 0.61 0.00 0.00 0.00 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 43.5 Open pose
923 9.659169911045275 -0.479467 -17.0635 6 14 11 0.61 0.40 0.40 0.50 - no geometry warning; 16 clashes; 14 protein contact clashes; high strain Δ 56.1 Open pose
926 9.828035501786987 -0.44517 -16.0002 8 11 10 0.56 0.60 0.60 0.75 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 55.6 Open pose
925 61.8069800961439 -0.574789 -16.2689 5 15 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 3 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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