FAIRMol

TC89

ID 1036

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1cn(CCCCO)nn1

Formula: C25H39N3O3 | MW: 429.60500000000025

LogP: 3.5619000000000023 | TPSA: 91.4

HBA/HBD: 5/3 | RotB: 5

InChIKey: BAACEZLFFCMRRC-LDQMMROCSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond donor ×3

Functional group

Alcohol ×3 Alkene

Ring system

Cyclohexane ×2 Cyclopentane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.831146-
DOCK_BASE_INTER_RANK-0.767728-
DOCK_BASE_INTER_RANK-0.941790-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.601484-
DOCK_FINAL_RANK1.840634-
DOCK_FINAL_RANK2.935720-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK1-
DOCK_GEOM_OK1-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG521-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS3281-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LYS191-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO241-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3921-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.572143-
DOCK_MAX_CLASH_OVERLAP0.537623-
DOCK_MAX_CLASH_OVERLAP0.537581-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.573493-
DOCK_PRE_RANK1.815858-
DOCK_PRE_RANK2.903175-
DOCK_PRIMARY_POSE_ID943-
DOCK_PRIMARY_POSE_ID6979-
DOCK_PRIMARY_POSE_ID8281-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LYS19;A:NAP201;A:PHE32;A:PHE35;A:PRO24;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:TRP25;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ARG52;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASN327;A:ASP332;A:ASP88;A:CYS328;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389;A:VAL392-
DOCK_SCAFFOLDC1=C2CCCCC2C2CCC3C(c4c[nH]nn4)CCC3C2C1-
DOCK_SCAFFOLDC1=C2CCCCC2C2CCC3C(c4c[nH]nn4)CCC3C2C1-
DOCK_SCAFFOLDC1=C2CCCCC2C2CCC3C(c4c[nH]nn4)CCC3C2C1-
DOCK_SCORE-21.530500-
DOCK_SCORE-26.467400-
DOCK_SCORE-30.255400-
DOCK_SCORE_INTER-25.765500-
DOCK_SCORE_INTER-23.799600-
DOCK_SCORE_INTER-29.195500-
DOCK_SCORE_INTER_KCAL-6.153987-
DOCK_SCORE_INTER_KCAL-5.684439-
DOCK_SCORE_INTER_KCAL-6.973228-
DOCK_SCORE_INTER_NORM-0.831146-
DOCK_SCORE_INTER_NORM-0.767728-
DOCK_SCORE_INTER_NORM-0.941790-
DOCK_SCORE_INTRA4.235050-
DOCK_SCORE_INTRA-2.667800-
DOCK_SCORE_INTRA-1.059880-
DOCK_SCORE_INTRA_KCAL1.011525-
DOCK_SCORE_INTRA_KCAL-0.637193-
DOCK_SCORE_INTRA_KCAL-0.253148-
DOCK_SCORE_INTRA_NORM0.136614-
DOCK_SCORE_INTRA_NORM-0.086058-
DOCK_SCORE_INTRA_NORM-0.034189-
DOCK_SCORE_KCAL-5.142474-
DOCK_SCORE_KCAL-6.321633-
DOCK_SCORE_KCAL-7.226381-
DOCK_SCORE_NORM-0.694531-
DOCK_SCORE_NORM-0.853786-
DOCK_SCORE_NORM-0.975979-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H39N3O3-
DOCK_SOURCE_FORMULAC25H39N3O3-
DOCK_SOURCE_FORMULAC25H39N3O3-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.561900-
DOCK_SOURCE_LOGP3.561900-
DOCK_SOURCE_LOGP3.561900-
DOCK_SOURCE_MW429.605000-
DOCK_SOURCE_MW429.605000-
DOCK_SOURCE_MW429.605000-
DOCK_SOURCE_NAMETC89-
DOCK_SOURCE_NAMETC89-
DOCK_SOURCE_NAMETC89-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA91.400000-
DOCK_SOURCE_TPSA91.400000-
DOCK_SOURCE_TPSA91.400000-
DOCK_STRAIN_DELTA22.185180-
DOCK_STRAIN_DELTA19.852396-
DOCK_STRAIN_DELTA25.192010-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT11-
DOCK_TARGETT13-
EXACT_MASS429.29914210800007Da
FORMULAC25H39N3O3-
HBA5-
HBD3-
LOGP3.5619000000000023-
MOL_WEIGHT429.60500000000025g/mol
QED_SCORE0.49169330804399874-
ROTATABLE_BONDS5-
TPSA91.4A^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
T11 T11 selection_import_t11 1
native pose available
 1.8406336909584202 -26.4674 12 0.67 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.935720437290716 -30.2554 14 0.74 - Best pose
T02 T02 selection_import_t02 1
native pose available
 4.6014841596318075 -21.5305 12 0.57 - Best 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
205 1.8406336909584202 -0.767728 -26.4674 6 18 12 0.67 0.40 0.40 0.50 - no geometry warning; 8 clashes; 1 protein clash Open pose
T13 — T13 1 poses · report selection_import_t13
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
151 2.935720437290716 -0.94179 -30.2554 9 20 14 0.74 0.44 0.43 0.43 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.2 Open pose
T02 — T02 1 poses · report selection_import_t02
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
265 4.6014841596318075 -0.831146 -21.5305 4 17 12 0.57 0.00 0.00 0.00 - no geometry warning; 9 clashes; 4 protein clashes; moderate strain Δ 22.2 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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