Ligand profile
CHEMBL526916
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Via homolog
pchembl
8.81
~1.5 nM
Mol. weight
3518.09 Da
Permeability
Check
PAINS
Clean
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL526916- UniProt (similar protein)
P06881- pchembl
- 8.810 (~1.5 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Molecular weight
3518.09 Da
LogP (Crippen)
-9.62
H-bond donors
46
H-bond acceptors
43
TPSA
1331.55 Ų
Rotatable bonds
107
Aromatic rings
7 / 9
Heavy atoms
251
Fraction sp³ C
0.57
Formula
C₁₆₆H₂₅₀N₄₄O₄₁
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Permeability proxy
Check
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1331.5
- −1 ≤ LogP ≤ 5 -9.62
Lipinski's Rule of Five
Fail
3 violations
- MW ≤ 500 Da 3518.1
- LogP ≤ 5 -9.62
- H-bond donors ≤ 5 46
- H-bond acceptors ≤ 10 43
Veber's rules
Fail
- Rotatable bonds ≤ 10 107
- TPSA ≤ 140 Ų 1331.5
PAINS
Clean
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI
InChI=1S/C166H250N44O41/c1-84(2)65-111(187-126(218)79-180-138(224)92(17)184-145(231)112(66-85(3)4)193-143(229)108(51-37-61-176-165(172)250)189-149(235)117(72-103-76-174-83-183-103)198-162(248)136(95(20)214)208-160(246)133(90(13)14)204-152(238)116(186-96(21)215)71-102-75-178-105-48-32-31-47-104(102)105)147(233)194-113(67-86(5)6)148(234)201-121(82-212)154(240)190-109(52-38-62-177-166(173)251)144(230)200-120(81-211)140(226)181-77-125(217)179-78-127(219)202-131(88(9)10)159(245)205-132(89(11)12)158(244)191-107(50-34-36-60-175-164(170)171)141(227)188-106(49-33-35-59-167)142(228)196-118(73-124(168)216)150(236)195-115(69-98-43-27-23-28-44-98)151(237)206-134(91(15)16)163(249)210-64-40-54-123(210)156(242)207-135(94(19)213)161(247)199-119(74-129(221)222)153(239)203-130(87(7)8)157(243)182-80-128(220)209-63-39-53-122(209)155(241)197-114(70-99-55-57-101(58-56-99)100-45-29-24-30-46-100)146(232)185-93(18)139(225)192-110(137(169)223)68-97-41-25-22-26-42-97/h22-32,41-48,55-58,75-76,83-95,106-123,130-136,178,211-214H,33-40,49-54,59-74,77-82,167H2,1-21H3,(H2,168,216)(H2,169,223)(H,174,183)(H,179,217)(H,180,224)(H,181,226)(H,182,243)(H,184,231)(H,185,232)(H,186,215)(H,187,218)(H,188,227)(H,189,235)(H,190,240)(H,191,244)(H,192,225)(H,193,229)(H,194,233)(H,195,236)(H,196,228)(H,197,241)(H,198,248)(H,199,247)(H,200,230)(H,201,234)(H,202,219)(H,203,239)(H,204,238)(H,205,245)(H,206,237)(H,207,242)(H,208,246)(H,221,222)(H4,170,171,175)(H3,172,176,250)(H3,173,177,251)/t92-,93-,94+,95+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122+,123-,130-,131-,132-,133-,134-,135-,136-/m0/s1InChI=1S/C166H250N44O41/c1-84(2)65-111(187-126(218)79-180-138(224)92(17)184-145(231)112(66-85(3)4)193-143(229)108(51-37-61-176-165(172)250)189-149(235)117(72-103-76-174-83-183-103)198-162(248)136(95(20)214)208-160(246)133(90(13)14)204-152(238)116(186-96(21)215)71-102-75-178-105-48-32-31-47-104(102)105)147(233)194-113(67-86(5)6)148(234)201-121(82-212)154(240)190-109(52-38-62-177-166(173)251)144(230)200-120(81-211)140(226)181-77-125(217)179-78-127(219)202-131(88(9)10)159(245)205-132(89(11)12)158(244)191-107(50-34-36-60-175-164(170)171)141(227)188-106(49-33-35-59-167)142(228)196-118(73-124(168)216)150(236)195-115(69-98-43-27-23-28-44-98)151(237)206-134(91(15)16)163(249)210-64-40-54-123(210)156(242)207-135(94(19)213)161(247)199-119(74-129(221)222)153(239)203-130(87(7)8)157(243)182-80-128(220)209-63-39-53-122(209)155(241)197-114(70-99-55-57-101(58-56-99)100-45-29-24-30-46-100)146(232)185-93(18)139(225)192-110(137(169)223)68-97-41-25-22-26-42-97/h22-32,41-48,55-58,75-76,83-95,106-123,130-136,178,211-214H,33-40,49-54,59-74,77-82,167H2,1-21H3,(H2,168,216)(H2,169,223)(H,174,183)(H,179,217)(H,180,224)(H,181,226)(H,182,243)(H,184,231)(H,185,232)(H,186,215)(H,187,218)(H,188,227)(H,189,235)(H,190,240)(H,191,244)(H,192,225)(H,193,229)(H,194,233)(H,195,236)(H,196,228)(H,197,241)(H,198,248)(H,199,247)(H,200,230)(H,201,234)(H,202,219)(H,203,239)(H,204,238)(H,205,245)(H,206,237)(H,207,242)(H,208,246)(H,221,222)(H4,170,171,175)(H3,172,176,250)(H3,173,177,251)/t92-,93-,94+,95+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122+,123-,130-,131-,132-,133-,134-,135-,136-/m0/s1
InChIKey
HFYGCIQZEDEPQW-GGAWCDIVSA-NHFYGCIQZEDEPQW-GGAWCDIVSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL526916 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL526916”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
Compound
Potency (pchembl)
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).
Compound
Similarity (Tanimoto)