FAIRMol

OSA_Lib_78

ID 2311

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: O=C(C[N@H+]1CC[C@H](O)CC1)O[C@@H]1C[C@@]2([NH+]3CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C32H44N2O3+2 | MW: 504.7150000000002

LogP: 2.1267000000000023 | TPSA: 55.41

HBA/HBD: 3/3 | RotB: 6

InChIKey: LOAWJKXPGJYKQN-XMSPJNFSSA-P

Recognized patterns

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

Bio motif

H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Ester Alcohol Ether

Ring system

Benzene ×2 Piperidine ×2 Cyclohexane ×3 Pipecolinyl ring ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.595397-
DOCK_BASE_INTER_RANK-0.461476-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK5.589770-
DOCK_FINAL_RANK5.811893-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
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:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.732521-
DOCK_MAX_CLASH_OVERLAP0.732684-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.683498-
DOCK_PRE_RANK5.065612-
DOCK_PRIMARY_POSE_ID23468-
DOCK_PRIMARY_POSE_ID35816-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;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:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-21.526700-
DOCK_SCORE-15.925800-
DOCK_SCORE_INTER-22.029700-
DOCK_SCORE_INTER-17.074600-
DOCK_SCORE_INTER_KCAL-5.261706-
DOCK_SCORE_INTER_KCAL-4.078200-
DOCK_SCORE_INTER_NORM-0.595397-
DOCK_SCORE_INTER_NORM-0.461476-
DOCK_SCORE_INTRA0.502956-
DOCK_SCORE_INTRA1.148800-
DOCK_SCORE_INTRA_KCAL0.120129-
DOCK_SCORE_INTRA_KCAL0.274386-
DOCK_SCORE_INTRA_NORM0.013593-
DOCK_SCORE_INTRA_NORM0.031049-
DOCK_SCORE_KCAL-5.141566-
DOCK_SCORE_KCAL-3.803814-
DOCK_SCORE_NORM-0.581803-
DOCK_SCORE_NORM-0.430427-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC32H44N2O3+2-
DOCK_SOURCE_FORMULAC32H44N2O3+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP2.126700-
DOCK_SOURCE_LOGP2.126700-
DOCK_SOURCE_MW504.715000-
DOCK_SOURCE_MW504.715000-
DOCK_SOURCE_NAMEOSA_Lib_78-
DOCK_SOURCE_NAMEOSA_Lib_78-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA55.410000-
DOCK_SOURCE_TPSA55.410000-
DOCK_STRAIN_DELTA27.104538-
DOCK_STRAIN_DELTA24.438028-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT16-
EXACT_MASS504.33409610818Da
FORMULAC32H44N2O3+2-
HBA3-
HBD3-
LOGP2.1267000000000023-
MOL_WEIGHT504.7150000000002g/mol
QED_SCORE0.5286529993281288-
ROTATABLE_BONDS6-
TPSA55.41A^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 16
native pose available
 5.5897700707433176 -21.5267 16 1.00 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 24
native pose available
 5.811893469889042 -15.9258 8 0.67 - Best pose
T12 — T12 16 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
525 5.5897700707433176 -0.595397 -21.5267 6 20 16 1.00 0.25 0.30 0.50 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 27.1 Open pose
524 5.5964672601422265 -0.615714 -20.2324 3 18 16 1.00 0.17 0.20 0.30 - no geometry warning; 22 clashes; 2 protein contact clashes; high strain Δ 28.5 Open pose
532 6.472256591568179 -0.448437 -16.2773 3 16 14 0.88 0.25 0.30 0.30 - no geometry warning; 20 clashes; 5 protein contact clashes; high strain Δ 31.4 Open pose
518 55.64174888473766 -0.627962 -21.1886 5 18 16 1.00 0.08 0.10 0.30 - no geometry warning; 18 clashes; 8 protein contact clashes Open pose
533 56.261719744920754 -0.540718 -6.61138 5 20 16 1.00 0.33 0.40 0.40 - no geometry warning; 18 clashes; 10 protein contact clashes Open pose
521 56.57673373409608 -0.668226 -25.9774 6 19 15 0.94 0.17 0.20 0.40 - no geometry warning; 16 clashes; 13 protein contact clashes Open pose
526 56.68513151143934 -0.668209 -19.5013 5 19 16 1.00 0.08 0.10 0.30 - no geometry warning; 16 clashes; 13 protein contact clashes Open pose
529 57.67849060168294 -0.50097 -12.4614 5 19 15 0.94 0.08 0.10 0.40 - no geometry warning; 16 clashes; 16 protein contact clashes Open pose
531 56.78797932733099 -0.478279 -13.9073 5 16 10 0.62 0.42 0.50 0.50 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
527 57.013140391088335 -0.525088 -15.7031 4 18 15 0.94 0.08 0.10 0.30 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
522 57.25243041642444 -0.485742 -12.2051 4 18 13 0.81 0.33 0.30 0.30 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
520 57.29760211458401 -0.582134 -14.9375 5 12 11 0.69 0.42 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
528 57.43212596428283 -0.471524 -13.2535 6 11 11 0.69 0.33 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
519 57.881398311840826 -0.581034 -21.633 5 11 11 0.69 0.42 0.50 0.50 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
530 58.06875641115382 -0.506329 -9.15821 3 19 16 1.00 0.17 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
523 58.318824802733815 -0.527525 -12.8136 5 12 11 0.69 0.42 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
T16 — T16 24 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
1175 5.811893469889042 -0.461476 -15.9258 1 16 8 0.67 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 24.4 Open pose
1161 6.035441537140992 -0.577917 -21.7004 2 17 8 0.67 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 27.6 Open pose
1164 6.376247592379031 -0.468163 -18.3649 4 17 8 0.67 - - - - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 29.9 Open pose
1183 7.720036904488934 -0.447414 -15.8808 4 15 7 0.58 - - - - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 33.2 Open pose
1177 7.940526789033489 -0.569547 -20.3657 2 15 7 0.58 - - - - no geometry warning; 19 clashes; 12 protein contact clashes; high strain Δ 29.1 Open pose
1171 55.43719774667245 -0.509498 -9.51521 2 15 8 0.67 - - - - no geometry warning; 19 clashes; 6 protein contact clashes Open pose
1179 8.188892662712476 -0.497606 -17.1639 4 15 7 0.58 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 30.2 Open pose
1165 56.501093576739706 -0.50939 -17.8306 4 16 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1163 56.51905441155069 -0.567355 -21.1045 3 16 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1160 56.574710527036835 -0.503698 -14.093 2 13 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1167 56.626796226211084 -0.46447 -7.31434 1 19 10 0.83 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1168 56.86930175844428 -0.519422 -17.9583 3 14 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1174 56.874950371185236 -0.490255 -11.1408 3 13 8 0.67 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1172 57.14396408960468 -0.595763 -19.7416 3 16 7 0.58 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1176 57.26172063072265 -0.572582 -20.6325 1 13 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1178 57.830759762051166 -0.552887 -23.3999 2 18 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1181 58.07390729832035 -0.560009 -20.8152 4 16 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1169 58.100146884575324 -0.51239 -16.0723 1 12 7 0.58 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1173 58.663569997162945 -0.46325 -7.96938 2 16 9 0.75 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1162 58.83308773258175 -0.566871 -19.0116 3 16 8 0.67 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1170 58.893361186256925 -0.624276 -21.2975 2 18 9 0.75 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
1180 59.163328682765396 -0.490934 -16.3459 5 16 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1182 60.08727172361459 -0.605134 -25.0899 2 15 7 0.58 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1166 61.18648882000173 -0.470341 -14.8649 2 14 6 0.50 - - - - yes excluded; geometry warning; 20 clashes; 4 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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