FAIRMol

OSA_Lib_277

ID 102

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: C[NH+]1CCN(CCCC[N@@H+](C)[C@]23CNC[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C30H46N4+2 | MW: 462.7260000000002

LogP: 1.4312000000000034 | TPSA: 24.150000000000002

HBA/HBD: 2/3 | RotB: 8

InChIKey: OQBYAIGGJFBZDS-AOPYLASSSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base P-gp efflux flag

Functional group

Secondary amine Tertiary amine

Ring system

Benzene ×2 Piperazine Cyclohexane Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.740658-
DOCK_BASE_INTER_RANK-0.666482-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK3.852310-
DOCK_FINAL_RANK3.192995-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614527-
DOCK_MAX_CLASH_OVERLAP0.614470-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.793929-
DOCK_PRE_RANK2.326381-
DOCK_PRIMARY_POSE_ID1712-
DOCK_PRIMARY_POSE_ID5118-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:THR54;A:TRP47;A:VAL49;A:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCCCN4CC[NH2+]CC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCCCN4CC[NH2+]CC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-23.181400-
DOCK_SCORE-19.595600-
DOCK_SCORE_INTER-25.182400-
DOCK_SCORE_INTER-22.660400-
DOCK_SCORE_INTER_KCAL-6.014716-
DOCK_SCORE_INTER_KCAL-5.412346-
DOCK_SCORE_INTER_NORM-0.740658-
DOCK_SCORE_INTER_NORM-0.666482-
DOCK_SCORE_INTRA2.000930-
DOCK_SCORE_INTRA3.064720-
DOCK_SCORE_INTRA_KCAL0.477914-
DOCK_SCORE_INTRA_KCAL0.731996-
DOCK_SCORE_INTRA_NORM0.058851-
DOCK_SCORE_INTRA_NORM0.090139-
DOCK_SCORE_KCAL-5.536785-
DOCK_SCORE_KCAL-4.680331-
DOCK_SCORE_NORM-0.681807-
DOCK_SCORE_NORM-0.576343-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC30H46N4+2-
DOCK_SOURCE_FORMULAC30H46N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP1.431200-
DOCK_SOURCE_LOGP1.431200-
DOCK_SOURCE_MW462.726000-
DOCK_SOURCE_MW462.726000-
DOCK_SOURCE_NAMEOSA_Lib_277-
DOCK_SOURCE_NAMEOSA_Lib_277-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA24.150000-
DOCK_SOURCE_TPSA24.150000-
DOCK_STRAIN_DELTA29.639681-
DOCK_STRAIN_DELTA26.443566-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
EXACT_MASS462.37115031217996Da
FORMULAC30H46N4+2-
HBA2-
HBD3-
LOGP1.4312000000000034-
MOL_WEIGHT462.7260000000002g/mol
QED_SCORE0.517352077683992-
ROTATABLE_BONDS8-
TPSA24.150000000000002A^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
T03 T03 dockmulti_91311c650f2e_T03 16
native pose available
 3.192995042814929 -19.5956 12 0.60 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 16
native pose available
 3.852309507173588 -23.1814 18 0.86 - Best pose
T03 — T03 16 poses · report dockmulti_91311c650f2e_T03
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
1800 3.192995042814929 -0.666482 -19.5956 1 16 12 0.60 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein contact clash; high strain Δ 26.4 Open pose
1797 4.573080037112168 -0.732454 -23.9797 1 20 15 0.75 0.14 0.20 0.20 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 36.7 Open pose
1799 4.576968853356978 -0.701699 -21.5859 1 16 12 0.60 0.14 0.20 0.20 - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 32.1 Open pose
1809 5.7094446096767095 -0.700127 -19.268 1 20 17 0.85 0.14 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 43.4 Open pose
1811 5.7401879531940585 -0.762086 -24.3652 2 18 14 0.70 0.14 0.20 0.20 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 50.3 Open pose
1802 55.009085085725 -0.789943 -23.4261 1 17 13 0.65 0.14 0.20 0.20 - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
1804 55.3547913067628 -0.716942 -22.6573 1 17 15 0.75 0.00 0.00 0.00 - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
1798 55.57448442123359 -0.716794 -16.8477 1 17 15 0.75 0.14 0.20 0.20 - no geometry warning; 14 clashes; 11 protein contact clashes Open pose
1808 5.258365990403331 -0.691236 -19.0268 2 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 30.4 Open pose
1807 54.22172094920189 -0.652744 -22.6324 1 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1801 54.766080237386284 -0.714425 -23.1078 1 17 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1806 55.01311487972341 -0.676746 -21.1357 2 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1805 55.33280609114375 -0.725146 -22.8862 1 18 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1812 55.67171030508722 -0.662607 -19.9533 1 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1803 55.89989271176973 -0.743185 -25.5761 3 18 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1810 58.535454443647325 -0.839785 -26.5027 1 20 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
T02 — T02 16 poses · report dockmulti_91311c650f2e_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
1712 3.852309507173588 -0.740658 -23.1814 1 21 18 0.86 0.20 0.20 0.20 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 29.6 Open pose
1720 4.041475288126007 -0.711065 -24.1449 1 16 14 0.67 0.20 0.20 0.20 - no geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 36.0 Open pose
1716 4.39232578635824 -0.682733 -21.5601 1 18 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 24.7 Open pose
1723 4.645652209172564 -0.740475 -26.1491 1 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 36.0 Open pose
1724 5.324635239472977 -0.715558 -21.0734 1 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 38.4 Open pose
1715 5.329875143919994 -0.657376 -22.1009 0 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 27.9 Open pose
1721 53.883265066727375 -0.64254 -20.7416 1 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
1722 54.18895745625761 -0.674571 -20.5181 1 18 13 0.62 0.20 0.20 0.20 - no geometry warning; 12 clashes; 7 protein contact clashes Open pose
1714 54.49632132726808 -0.640732 -18.8551 1 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes Open pose
1719 54.57943991446807 -0.658254 -23.9656 1 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
1713 55.21619935175384 -0.708345 -22.1161 1 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1711 55.278694716865154 -0.622768 -18.9073 1 19 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1718 56.34810804689525 -0.579787 -17.7791 0 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1710 56.63998815049071 -0.672228 -17.5114 1 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1717 56.79149628766385 -0.785071 -23.3202 1 21 19 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
1709 56.973941864856805 -0.662562 -21.0627 1 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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