FAIRMol

OHD_MAC_5

ID 2388

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (11)
2D structure

SMILES: COc1cc(/C=N/Nc2ncnc3c(Nc4cccc(OCc5ccncc5)c4)ncnc23)ccc1O

Formula: C26H22N8O3 | MW: 494.51500000000027

LogP: 4.297600000000002 | TPSA: 139.56

HBA/HBD: 11/3 | RotB: 9

InChIKey: ABMFFOBLWRYVJM-JJKQSNDFSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×6 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol Aryl ether ×2 Imine Ether ×2

Ring system

Benzene ×2 Pyridine Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.640948-
DOCK_BASE_INTER_RANK-0.481830-
DOCK_BASE_INTER_RANK-0.506642-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK8.979028-
DOCK_FINAL_RANK8.922332-
DOCK_FINAL_RANK7.919002-
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:ALA1111-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY2461-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR4081-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.680480-
DOCK_MAX_CLASH_OVERLAP0.679391-
DOCK_MAX_CLASH_OVERLAP0.680391-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK6.650292-
DOCK_PRE_RANK7.631352-
DOCK_PRE_RANK6.848273-
DOCK_PRIMARY_POSE_ID26514-
DOCK_PRIMARY_POSE_ID29371-
DOCK_PRIMARY_POSE_ID37751-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY236;A:GLY237;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:PRO113;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ARG50;A:ASN20;A:ASP243;A:ASP44;A:ASP47;A:GLY240;A:LYS51;A:SER282;A:THR21;A:THR241-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN245;A:ASN91;A:GLY215;A:GLY246;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:TYR408-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCORE-12.308700-
DOCK_SCORE-11.764200-
DOCK_SCORE-8.711620-
DOCK_SCORE_INTER-23.715100-
DOCK_SCORE_INTER-17.827700-
DOCK_SCORE_INTER-18.745800-
DOCK_SCORE_INTER_KCAL-5.664257-
DOCK_SCORE_INTER_KCAL-4.258075-
DOCK_SCORE_INTER_KCAL-4.477359-
DOCK_SCORE_INTER_NORM-0.640948-
DOCK_SCORE_INTER_NORM-0.481830-
DOCK_SCORE_INTER_NORM-0.506642-
DOCK_SCORE_INTRA11.406400-
DOCK_SCORE_INTRA6.063500-
DOCK_SCORE_INTRA10.034100-
DOCK_SCORE_INTRA_KCAL2.724373-
DOCK_SCORE_INTRA_KCAL1.448243-
DOCK_SCORE_INTRA_KCAL2.396605-
DOCK_SCORE_INTRA_NORM0.308281-
DOCK_SCORE_INTRA_NORM0.163878-
DOCK_SCORE_INTRA_NORM0.271193-
DOCK_SCORE_KCAL-2.939884-
DOCK_SCORE_KCAL-2.809832-
DOCK_SCORE_KCAL-2.080736-
DOCK_SCORE_NORM-0.332667-
DOCK_SCORE_NORM-0.317952-
DOCK_SCORE_NORM-0.235449-
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_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC26H22N8O3-
DOCK_SOURCE_FORMULAC26H22N8O3-
DOCK_SOURCE_FORMULAC26H22N8O3-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP4.297600-
DOCK_SOURCE_LOGP4.297600-
DOCK_SOURCE_LOGP4.297600-
DOCK_SOURCE_MW494.515000-
DOCK_SOURCE_MW494.515000-
DOCK_SOURCE_MW494.515000-
DOCK_SOURCE_NAMEOHD_MAC_5-
DOCK_SOURCE_NAMEOHD_MAC_5-
DOCK_SOURCE_NAMEOHD_MAC_5-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA139.560000-
DOCK_SOURCE_TPSA139.560000-
DOCK_SOURCE_TPSA139.560000-
DOCK_STRAIN_DELTA50.812263-
DOCK_STRAIN_DELTA33.516335-
DOCK_STRAIN_DELTA29.845481-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT16-
EXACT_MASS494.181486564Da
FORMULAC26H22N8O3-
HBA11-
HBD3-
LOGP4.297600000000002-
MOL_WEIGHT494.51500000000027g/mol
QED_SCORE0.20067322797804277-
ROTATABLE_BONDS9-
TPSA139.56A^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
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 7.919002266636383 -8.71162 6 0.50 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 3
native pose available
 8.922331894855672 -11.7642 6 0.40 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 4
native pose available
 8.979027733204639 -12.3087 13 0.68 - Best 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
3110 7.919002266636383 -0.506642 -8.71162 6 17 6 0.50 - - - - no geometry warning; 20 clashes; 11 protein contact clashes; high strain Δ 29.8 Open pose
3113 9.964383875566568 -0.621741 -9.60801 2 16 9 0.75 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash; high normalized intra; high strain Δ 52.3 Open pose
3112 13.455640257837151 -0.538689 -13.8344 3 16 11 0.92 - - - - yes excluded; geometry warning; 19 clashes; 4 protein clashes; high strain Δ 37.5 Open pose
3111 15.866297834873768 -0.636142 -12.4923 5 20 10 0.83 - - - - yes excluded; geometry warning; 18 clashes; 5 protein clashes; high raw intra; high strain Δ 55.4 Open pose
T14 — T14 3 poses · report dockmulti_91311c650f2e_T14
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
1350 8.922331894855672 -0.48183 -11.7642 9 13 6 0.40 0.00 0.20 0.20 - no geometry warning; 21 clashes; 13 protein contact clashes; high strain Δ 33.5 Open pose
1349 10.396667987168563 -0.450325 -11.3346 9 17 13 0.87 0.17 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 30.9 Open pose
1348 10.75187609279729 -0.552685 -10.052 6 18 14 0.93 0.17 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 49.0 Open pose
T13 — T13 4 poses · report dockmulti_91311c650f2e_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
1065 8.979027733204639 -0.640948 -12.3087 9 20 13 0.68 0.22 0.43 0.43 - no geometry warning; 18 clashes; 12 protein contact clashes; high strain Δ 50.8 Open pose
1068 12.261010108704603 -0.714227 -19.1903 11 22 16 0.84 0.67 0.71 0.71 - no geometry warning; 21 clashes; 19 protein contact clashes; high strain Δ 63.4 Open pose
1066 12.371044830357855 -0.855829 -24.1537 13 24 16 0.84 0.44 0.43 0.43 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 47.0 Open pose
1067 12.39103801243669 -0.586355 -13.8433 11 18 12 0.63 0.44 0.57 0.57 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 39.9 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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